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

• ChemBase编号: 543802
• 分子式: C19H23N5O2
• 平均质量: 353.41822
• 单一同位素质量: 353.185175
• SMILES: C(=O)([C@H]1C[C@@H](C(=O)NCc2ncncc2)CNC1)Nc1ccc(cc1)C
• Canonical SMILES: Cc1ccc(cc1)NC(=O)[C@@H]1CNC[C@@H](C1)C(=O)NCc1ccncn1
• InChI: InChI=1S/C19H23N5O2/c1-13-2-4-16(5-3-13)24-19(26)15-8-14(9-21-10-15)18(25)22-11-17-6-7-20-12-23-17/h2-7,12,14-15,21H,8-11H2,1H3,(H,22,25)(H,24,26)/t14-,15+/m1/s1
• InChIKey: ABUUIWYCLKNVIG-CABCVRRESA-N

名称和登记号

名称

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

理论计算性质

Provided by Chembridge

• 极化表面积: 96.01 Å^2
• 可自由旋转的化学键: 5
• 质子受体: 5
• 质子供体: 3
• Log P: -0.4
• LOG S: -2.75

JChem

• 可自由旋转的化学键: 5
• 里宾斯基五规则: true
• Acid pKa: 13.724389
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -2.3733115
• LogD (pH = 7.4): -0.8970808
• Log P: 0.661683
• 摩尔折射率: 99.7993 cm^3
• 极化性: 37.836254 Å^3
• 极化表面积: 96.01 Å^2