(3S,5R)-N3-(4-methylphenyl)-N5-(pyridin-3-ylmethyl)piperidine-3,5-dicarboxamide

• ChemBase编号: 579560
• 分子式: C20H24N4O2
• 平均质量: 352.43016
• 单一同位素质量: 352.18992603
• SMILES: C(=O)([C@H]1C[C@@H](C(=O)NCc2cnccc2)CNC1)Nc1ccc(cc1)C
• Canonical SMILES: Cc1ccc(cc1)NC(=O)[C@@H]1CNC[C@@H](C1)C(=O)NCc1cccnc1
• InChI: InChI=1S/C20H24N4O2/c1-14-4-6-18(7-5-14)24-20(26)17-9-16(12-22-13-17)19(25)23-11-15-3-2-8-21-10-15/h2-8,10,16-17,22H,9,11-13H2,1H3,(H,23,25)(H,24,26)/t16-,17+/m1/s1
• InChIKey: RVNYXJZVTKVCCA-SJORKVTESA-N

名称和登记号

名称

• IUPAC标准名: (3S,5R)-N3-(4-methylphenyl)-N5-(pyridin-3-ylmethyl)piperidine-3,5-dicarboxamide
• IUPAC传统名: (3S,5R)-N3-(4-methylphenyl)-N5-(pyridin-3-ylmethyl)piperidine-3,5-dicarboxamide
• 别名: (3S*,5R*)-N-(4-methylphenyl)-N'-(pyridin-3-ylmethyl)piperidine-3,5-dicarboxamide

理论计算性质

JChem

• Acid pKa: 14.271487
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): -1.821462
• LogD (pH = 7.4): -0.27372932
• Log P: 1.286049
• 摩尔折射率: 101.5003 cm^3
• 极化性: 38.719547 Å^3
• 极化表面积: 83.12 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 3
• Log P: 0.66
• LOG S: -1.03
• 极化表面积: 83.12 Å^2
• 可自由旋转的化学键: 5