(3S,5R)-N3-(4-methylphenyl)-N5-[(1r,4r)-4-hydroxycyclohexyl]piperidine-3,5-dicarboxamide

• ChemBase编号: 734931
• 分子式: C20H29N3O3
• 平均质量: 359.46256
• 单一同位素质量: 359.2208918
• SMILES: C(=O)([C@H]1C[C@@H](C(=O)N[C@@H]2CC[C@H](CC2)O)CNC1)Nc1ccc(cc1)C
• Canonical SMILES: O[C@@H]1CC[C@H](CC1)NC(=O)[C@H]1CNC[C@H](C1)C(=O)Nc1ccc(cc1)C
• InChI: InChI=1S/C20H29N3O3/c1-13-2-4-16(5-3-13)22-19(25)14-10-15(12-21-11-14)20(26)23-17-6-8-18(24)9-7-17/h2-5,14-15,17-18,21,24H,6-12H2,1H3,(H,22,25)(H,23,26)/t14-,15+,17-,18-/m0/s1
• InChIKey: FLIZQRAFAQBDQS-MVJTYMMSSA-N

名称和登记号

名称

• IUPAC标准名: (3S,5R)-N3-(4-methylphenyl)-N5-[(1r,4r)-4-hydroxycyclohexyl]piperidine-3,5-dicarboxamide
• IUPAC传统名: (3S,5R)-N3-(4-methylphenyl)-N5-[(1r,4r)-4-hydroxycyclohexyl]piperidine-3,5-dicarboxamide
• 别名: (3R*,5S*)-N-(trans-4-hydroxycyclohexyl)-N'-(4-methylphenyl)piperidine-3,5-dicarboxamide

理论计算性质

JChem

• Acid pKa: 14.254173
• 质子受体: 4
• 质子供体: 4
• LogD (pH = 5.5): -1.8431721
• LogD (pH = 7.4): -0.36696488
• Log P: 1.1918004
• 摩尔折射率: 101.7283 cm^3
• 极化性: 39.131626 Å^3
• 极化表面积: 90.46 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 4
• Log P: 0.71
• LOG S: -2.43
• 极化表面积: 90.46 Å^2
• 可自由旋转的化学键: 4