(3R,5S)-N3-(2,3-dihydro-1H-inden-5-yl)-1-[(3,4-dimethoxyphenyl)methyl]-N5-[2-(1H-imidazol-4-yl)ethyl]piperidine-3,5-dicarboxamide

• ChemBase编号: 720107
• 分子式: C30H37N5O4
• 平均质量: 531.64588
• 单一同位素质量: 531.28455469
• SMILES: [C@@H]1(C(=O)Nc2cc3c(cc2)CCC3)C[C@H](C(=O)NCCc2nc[nH]c2)CN(C1)Cc1cc(c(cc1)OC)OC
• Canonical SMILES: COc1ccc(cc1OC)CN1C[C@H](C[C@H](C1)C(=O)Nc1ccc2c(c1)CCC2)C(=O)NCCc1nc[nH]c1
• InChI: InChI=1S/C30H37N5O4/c1-38-27-9-6-20(12-28(27)39-2)16-35-17-23(29(36)32-11-10-26-15-31-19-33-26)13-24(18-35)30(37)34-25-8-7-21-4-3-5-22(21)14-25/h6-9,12,14-15,19,23-24H,3-5,10-11,13,16-18H2,1-2H3,(H,31,33)(H,32,36)(H,34,37)/t23-,24+/m0/s1
• InChIKey: OYRNUSTUXAINLT-BJKOFHAPSA-N

名称和登记号

名称

• IUPAC标准名: (3R,5S)-N3-(2,3-dihydro-1H-inden-5-yl)-1-[(3,4-dimethoxyphenyl)methyl]-N5-[2-(1H-imidazol-4-yl)ethyl]piperidine-3,5-dicarboxamide
• IUPAC传统名: (3R,5S)-N3-(2,3-dihydro-1H-inden-5-yl)-1-[(3,4-dimethoxyphenyl)methyl]-N5-[2-(1H-imidazol-4-yl)ethyl]piperidine-3,5-dicarboxamide
• 别名: (3R,5S)-N-(2,3-dihydro-1H-inden-5-yl)-1-(3,4-dimethoxybenzyl)-N'-[2-(1H-imidazol-4-yl)ethyl]-3,5-piperidinedicarboxamide

理论计算性质

JChem

• Acid pKa: 13.070442
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): -0.7319237
• LogD (pH = 7.4): 1.7424467
• Log P: 2.9901788
• 摩尔折射率: 151.4629 cm^3
• 极化性: 57.627243 Å^3
• 极化表面积: 108.58 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 6
• 质子供体: 3
• Log P: 3.7
• LOG S: -4.43
• 极化表面积: 108.58 Å^2
• 可自由旋转的化学键: 8