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

• ChemBase编号: 712664
• 分子式: C27H34N4O4
• 平均质量: 478.58326
• 单一同位素质量: 478.25800559
• SMILES: [C@@H]1(C(=O)Nc2cc3c(cc2)CCC3)C[C@H](C(=O)NCCNC(=O)C)CN(C1)Cc1ccc(cc1)O
• Canonical SMILES: CC(=O)NCCNC(=O)[C@@H]1CN(Cc2ccc(cc2)O)C[C@@H](C1)C(=O)Nc1ccc2c(c1)CCC2
• InChI: InChI=1S/C27H34N4O4/c1-18(32)28-11-12-29-26(34)22-13-23(17-31(16-22)15-19-5-9-25(33)10-6-19)27(35)30-24-8-7-20-3-2-4-21(20)14-24/h5-10,14,22-23,33H,2-4,11-13,15-17H2,1H3,(H,28,32)(H,29,34)(H,30,35)/t22-,23+/m0/s1
• InChIKey: UPZWWTNIKWETNF-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-acetamidoethyl)-1-[(4-hydroxyphenyl)methyl]piperidine-3,5-dicarboxamide
• IUPAC传统名: (3R,5S)-N3-(2,3-dihydro-1H-inden-5-yl)-N5-(2-acetamidoethyl)-1-[(4-hydroxyphenyl)methyl]piperidine-3,5-dicarboxamide
• 别名: (3S,5R)-N-[2-(acetylamino)ethyl]-N'-(2,3-dihydro-1H-inden-5-yl)-1-(4-hydroxybenzyl)-3,5-piperidinedicarboxamide

理论计算性质

JChem

• Acid pKa: 9.592249
• 质子受体: 5
• 质子供体: 4
• LogD (pH = 5.5): -1.023157
• LogD (pH = 7.4): 0.6274169
• Log P: 1.7392607
• 摩尔折射率: 136.1664 cm^3
• 极化性: 51.68078 Å^3
• 极化表面积: 110.77 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: 4
• Log P: 3.31
• LOG S: -3.63
• 极化表面积: 110.77 Å^2
• 可自由旋转的化学键: 8