(3S,5R)-N3-cyclopentyl-N5-(4-fluorophenyl)-1-(naphthalen-2-ylmethyl)piperidine-3,5-dicarboxamide

• ChemBase编号: 642280
• 分子式: C29H32FN3O2
• 平均质量: 473.5816832
• 单一同位素质量: 473.2478555
• SMILES: [C@H]1(C(=O)NC2CCCC2)C[C@@H](C(=O)Nc2ccc(F)cc2)CN(C1)Cc1cc2c(cc1)cccc2
• Canonical SMILES: Fc1ccc(cc1)NC(=O)[C@H]1CN(Cc2ccc3c(c2)cccc3)C[C@H](C1)C(=O)NC1CCCC1
• InChI: InChI=1S/C29H32FN3O2/c30-25-11-13-27(14-12-25)32-29(35)24-16-23(28(34)31-26-7-3-4-8-26)18-33(19-24)17-20-9-10-21-5-1-2-6-22(21)15-20/h1-2,5-6,9-15,23-24,26H,3-4,7-8,16-19H2,(H,31,34)(H,32,35)/t23-,24+/m0/s1
• InChIKey: NIUVQERURQCEKD-BJKOFHAPSA-N

名称和登记号

名称

• IUPAC标准名: (3S,5R)-N3-cyclopentyl-N5-(4-fluorophenyl)-1-(naphthalen-2-ylmethyl)piperidine-3,5-dicarboxamide
• IUPAC传统名: (3S,5R)-N3-cyclopentyl-N5-(4-fluorophenyl)-1-(naphthalen-2-ylmethyl)piperidine-3,5-dicarboxamide
• 别名: (3S,5R)-N-cyclopentyl-N'-(4-fluorophenyl)-1-(2-naphthylmethyl)-3,5-piperidinedicarboxamide

理论计算性质

JChem

• Acid pKa: 14.182291
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.5467232
• LogD (pH = 7.4): 2.9966178
• Log P: 4.8602285
• 摩尔折射率: 136.9905 cm^3
• 极化性: 53.49157 Å^3
• 极化表面积: 61.44 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 6.38
• LOG S: -6.23
• 极化表面积: 61.44 Å^2
• 可自由旋转的化学键: 6