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

• ChemBase编号: 702129
• 分子式: C29H40N4O4
• 平均质量: 508.6523
• 单一同位素质量: 508.30495578
• SMILES: [C@@H]1(C(=O)Nc2cc3c(cc2)CCC3)C[C@H](C(=O)NCCN(C)C)CN(C1)Cc1cc(c(cc1)OC)OC
• Canonical SMILES: COc1cc(ccc1OC)CN1C[C@@H](C[C@@H](C1)C(=O)NCCN(C)C)C(=O)Nc1ccc2c(c1)CCC2
• InChI: InChI=1S/C29H40N4O4/c1-32(2)13-12-30-28(34)23-15-24(29(35)31-25-10-9-21-6-5-7-22(21)16-25)19-33(18-23)17-20-8-11-26(36-3)27(14-20)37-4/h8-11,14,16,23-24H,5-7,12-13,15,17-19H2,1-4H3,(H,30,34)(H,31,35)/t23-,24+/m0/s1
• InChIKey: RWGDNDBIXJMVGM-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-(dimethylamino)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-(dimethylamino)ethyl]piperidine-3,5-dicarboxamide
• 别名: (3R,5S)-N-(2,3-dihydro-1H-inden-5-yl)-1-(3,4-dimethoxybenzyl)-N'-[2-(dimethylamino)ethyl]-3,5-piperidinedicarboxamide

理论计算性质

JChem

• Acid pKa: 14.241535
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -2.736809
• LogD (pH = 7.4): 0.7489828
• Log P: 3.0843356
• 摩尔折射率: 147.7374 cm^3
• 极化性: 56.424423 Å^3
• 极化表面积: 83.14 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: 2
• Log P: 4.65
• LOG S: -3.0
• 极化表面积: 83.14 Å^2
• 可自由旋转的化学键: 7