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

• ChemBase编号: 403611
• 分子式: C30H42N4O4
• 平均质量: 522.67888
• 单一同位素质量: 522.32060584
• SMILES: [C@@H]1(C(=O)Nc2cc3c(cc2)CCC3)C[C@H](C(=O)NCCCN(C)C)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)NCCCN(C)C
• InChI: InChI=1S/C30H42N4O4/c1-33(2)14-6-13-31-29(35)24-16-25(30(36)32-26-11-10-22-7-5-8-23(22)17-26)20-34(19-24)18-21-9-12-27(37-3)28(15-21)38-4/h9-12,15,17,24-25H,5-8,13-14,16,18-20H2,1-4H3,(H,31,35)(H,32,36)/t24-,25+/m0/s1
• InChIKey: KJDQDDHZEDQYJJ-LOSJGSFVSA-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-(dimethylamino)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-(dimethylamino)propyl]piperidine-3,5-dicarboxamide
• 别名: (3R,5S)-N-(2,3-dihydro-1H-inden-5-yl)-1-(3,4-dimethoxybenzyl)-N'-[3-(dimethylamino)propyl]-3,5-piperidinedicarboxamide

理论计算性质

JChem

• Acid pKa: 14.248791
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -3.1125596
• LogD (pH = 7.4): 0.0559366
• Log P: 3.1442952
• 摩尔折射率: 152.6028 cm^3
• 极化性: 58.26592 Å^3
• 极化表面积: 83.14 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: 4.87
• LOG S: -3.23
• 极化表面积: 83.14 Å^2
• 可自由旋转的化学键: 8