(3R,5S)-5-[(2,3-dihydro-1H-inden-5-yloxy)methyl]-1-[(3,4-dimethoxyphenyl)methyl]-N-[2-(1H-imidazol-4-yl)ethyl]piperidine-3-carboxamide

• ChemBase编号: 444433
• 分子式: C30H38N4O4
• 平均质量: 518.64712
• 单一同位素质量: 518.28930572
• SMILES: [C@H]1(C(=O)NCCc2nc[nH]c2)CN(C[C@H](C1)COc1cc2c(cc1)CCC2)Cc1cc(c(cc1)OC)OC
• Canonical SMILES: COc1ccc(cc1OC)CN1C[C@@H](COc2ccc3c(c2)CCC3)C[C@H](C1)C(=O)NCCc1nc[nH]c1
• InChI: InChI=1S/C30H38N4O4/c1-36-28-9-6-21(13-29(28)37-2)16-34-17-22(19-38-27-8-7-23-4-3-5-24(23)14-27)12-25(18-34)30(35)32-11-10-26-15-31-20-33-26/h6-9,13-15,20,22,25H,3-5,10-12,16-19H2,1-2H3,(H,31,33)(H,32,35)/t22-,25+/m0/s1
• InChIKey: YTXJTHAWZVENSQ-WIOPSUGQSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.098093
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -0.16523655
• LogD (pH = 7.4): 2.326648
• Log P: 3.4812274
• 摩尔折射率: 147.6611 cm^3
• 极化性: 57.102753 Å^3
• 极化表面积: 88.71 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: 6
• 质子供体: 2
• Log P: 3.96
• LOG S: -4.69
• 极化表面积: 88.71 Å^2
• 可自由旋转的化学键: 9