(3R,5S)-1-benzyl-N3-(2,3-dihydro-1H-inden-5-yl)-N5-[2-(1H-indol-3-yl)ethyl]piperidine-3,5-dicarboxamide

• ChemBase编号: 544084
• 分子式: C33H36N4O2
• 平均质量: 520.66454
• 单一同位素质量: 520.28382641
• SMILES: [C@@H]1(C(=O)Nc2cc3c(cc2)CCC3)C[C@H](C(=O)NCCc2c[nH]c3c2cccc3)CN(C1)Cc1ccccc1
• Canonical SMILES: O=C([C@@H]1CN(Cc2ccccc2)C[C@@H](C1)C(=O)Nc1ccc2c(c1)CCC2)NCCc1c[nH]c2c1cccc2
• InChI: InChI=1S/C33H36N4O2/c38-32(34-16-15-26-19-35-31-12-5-4-11-30(26)31)27-17-28(22-37(21-27)20-23-7-2-1-3-8-23)33(39)36-29-14-13-24-9-6-10-25(24)18-29/h1-5,7-8,11-14,18-19,27-28,35H,6,9-10,15-17,20-22H2,(H,34,38)(H,36,39)/t27-,28+/m0/s1
• InChIKey: SRSSCEIEOCQIQV-WUFINQPMSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.263049
• 质子受体: 3
• 质子供体: 3
• LogD (pH = 5.5): 2.2088342
• LogD (pH = 7.4): 3.7055311
• Log P: 5.49293
• 摩尔折射率: 157.246 cm^3
• 极化性: 61.025536 Å^3
• 极化表面积: 77.23 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 3
• 质子供体: 3
• Log P: 6.43
• LOG S: -6.92
• 极化表面积: 77.23 Å^2
• 可自由旋转的化学键: 8