(3S,5R)-N3-(6-methylpyridin-3-yl)-N5-(pyridin-2-ylmethyl)piperidine-3,5-dicarboxamide

• ChemBase编号: 528635
• 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)NCc2ncccc2)CNC1)Nc1cnc(cc1)C
• Canonical SMILES: Cc1ccc(cn1)NC(=O)[C@@H]1CNC[C@@H](C1)C(=O)NCc1ccccn1
• InChI: InChI=1S/C19H23N5O2/c1-13-5-6-17(12-22-13)24-19(26)15-8-14(9-20-10-15)18(25)23-11-16-4-2-3-7-21-16/h2-7,12,14-15,20H,8-11H2,1H3,(H,23,25)(H,24,26)/t14-,15+/m1/s1
• InChIKey: UEEHANTYBIJCPJ-CABCVRRESA-N

名称和登记号

名称

• IUPAC标准名: (3S,5R)-N3-(6-methylpyridin-3-yl)-N5-(pyridin-2-ylmethyl)piperidine-3,5-dicarboxamide
• IUPAC传统名: (3S,5R)-N3-(6-methylpyridin-3-yl)-N5-(pyridin-2-ylmethyl)piperidine-3,5-dicarboxamide
• 别名: (3S*,5R*)-N-(6-methylpyridin-3-yl)-N'-(pyridin-2-ylmethyl)piperidine-3,5-dicarboxamide

理论计算性质

JChem

• Acid pKa: 12.781582
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -3.3996024
• LogD (pH = 7.4): -1.7928603
• Log P: -0.23220272
• 摩尔折射率: 98.3715 cm^3
• 极化性: 37.82996 Å^3
• 极化表面积: 96.01 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: 5
• 质子供体: 3
• Log P: -0.17
• LOG S: -1.64
• 极化表面积: 96.01 Å^2
• 可自由旋转的化学键: 5