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

• ChemBase编号: 762062
• 分子式: C31H34FN3O2
• 平均质量: 499.6189632
• 单一同位素质量: 499.26350556
• SMILES: [C@@H]1(C(=O)Nc2cc3c(cc2)CCC3)C[C@H](C(=O)NCc2ccc(F)cc2)CN(C1)CCc1ccccc1
• Canonical SMILES: Fc1ccc(cc1)CNC(=O)[C@@H]1CN(CCc2ccccc2)C[C@@H](C1)C(=O)Nc1ccc2c(c1)CCC2
• InChI: InChI=1S/C31H34FN3O2/c32-28-12-9-23(10-13-28)19-33-30(36)26-17-27(21-35(20-26)16-15-22-5-2-1-3-6-22)31(37)34-29-14-11-24-7-4-8-25(24)18-29/h1-3,5-6,9-14,18,26-27H,4,7-8,15-17,19-21H2,(H,33,36)(H,34,37)/t26-,27+/m0/s1
• InChIKey: QUHDILATMPXBSK-RRPNLBNLSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.195289
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.149815
• LogD (pH = 7.4): 3.4289992
• Log P: 5.53687
• 摩尔折射率: 146.3759 cm^3
• 极化性: 55.34551 Å^3
• 极化表面积: 61.44 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: 2
• Log P: 6.64
• LOG S: -7.14
• 极化表面积: 61.44 Å^2
• 可自由旋转的化学键: 8