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

• ChemBase编号: 471906
• 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)NCc2cnccc2)CNC1)Nc1cnc(cc1)C
• Canonical SMILES: Cc1ccc(cn1)NC(=O)[C@@H]1CNC[C@@H](C1)C(=O)NCc1cccnc1
• InChI: InChI=1S/C19H23N5O2/c1-13-4-5-17(12-22-13)24-19(26)16-7-15(10-21-11-16)18(25)23-9-14-3-2-6-20-8-14/h2-6,8,12,15-16,21H,7,9-11H2,1H3,(H,23,25)(H,24,26)/t15-,16+/m1/s1
• InChIKey: YRYJNVJNAMRFLH-CVEARBPZSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.820691
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -3.5356317
• LogD (pH = 7.4): -1.8751156
• Log P: -0.3136746
• 摩尔折射率: 98.8937 cm^3
• 极化性: 37.829124 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