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

• ChemBase编号: 645054
• 分子式: C27H36N4O3
• 平均质量: 464.59974
• 单一同位素质量: 464.27874103
• SMILES: [C@@H]1(C(=O)Nc2cc3c(cc2)CCC3)C[C@H](C(=O)NCCN(C)C)CN(C1)Cc1ccc(cc1)O
• Canonical SMILES: CN(CCNC(=O)[C@@H]1CN(Cc2ccc(cc2)O)C[C@@H](C1)C(=O)Nc1ccc2c(c1)CCC2)C
• InChI: InChI=1S/C27H36N4O3/c1-30(2)13-12-28-26(33)22-14-23(18-31(17-22)16-19-6-10-25(32)11-7-19)27(34)29-24-9-8-20-4-3-5-21(20)15-24/h6-11,15,22-23,32H,3-5,12-14,16-18H2,1-2H3,(H,28,33)(H,29,34)/t22-,23+/m0/s1
• InChIKey: SESBURZBCYVKAI-XZOQPEGZSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.62669
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -2.9137938
• LogD (pH = 7.4): 0.486171
• Log P: 2.616247
• 摩尔折射率: 136.7919 cm^3
• 极化性: 51.992165 Å^3
• 极化表面积: 84.91 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 3
• Log P: 4.32
• LOG S: -3.33
• 极化表面积: 84.91 Å^2
• 可自由旋转的化学键: 7