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

• ChemBase编号: 607344
• 分子式: C32H44N4O5
• 平均质量: 564.71556
• 单一同位素质量: 564.33117053
• SMILES: [C@@H]1(C(=O)Nc2cc3c(cc2)CCC3)C[C@H](C(=O)NCCCN2CCOCC2)CN(C1)Cc1cc(c(cc1)OC)OC
• Canonical SMILES: COc1cc(ccc1OC)CN1C[C@H](C[C@H](C1)C(=O)Nc1ccc2c(c1)CCC2)C(=O)NCCCN1CCOCC1
• InChI: InChI=1S/C32H44N4O5/c1-39-29-10-7-23(17-30(29)40-2)20-36-21-26(31(37)33-11-4-12-35-13-15-41-16-14-35)18-27(22-36)32(38)34-28-9-8-24-5-3-6-25(24)19-28/h7-10,17,19,26-27H,3-6,11-16,18,20-22H2,1-2H3,(H,33,37)(H,34,38)/t26-,27+/m0/s1
• InChIKey: NRAYRVGXXAEVDK-RRPNLBNLSA-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-[3-(morpholin-4-yl)propyl]piperidine-3,5-dicarboxamide
• IUPAC传统名: (3R,5S)-N3-(2,3-dihydro-1H-inden-5-yl)-1-[(3,4-dimethoxyphenyl)methyl]-N5-[3-(morpholin-4-yl)propyl]piperidine-3,5-dicarboxamide
• 别名: (3R,5S)-N-(2,3-dihydro-1H-inden-5-yl)-1-(3,4-dimethoxybenzyl)-N'-[3-(4-morpholinyl)propyl]-3,5-piperidinedicarboxamide

理论计算性质

JChem

• Acid pKa: 14.24537
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): -1.5203713
• LogD (pH = 7.4): 1.5834279
• Log P: 2.9257948
• 摩尔折射率: 161.6773 cm^3
• 极化性: 61.916393 Å^3
• 极化表面积: 92.37 Å^2
• 可自由旋转的化学键: 11
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 7
• 质子供体: 2
• Log P: 4.74
• LOG S: -3.07
• 极化表面积: 92.37 Å^2
• 可自由旋转的化学键: 9