(3S,5R)-N3-(6-methylpyridin-3-yl)-N5-(pyrimidin-4-ylmethyl)piperidine-3,5-dicarboxamide

• ChemBase编号: 376285
• 分子式: C18H22N6O2
• 平均质量: 354.40628
• 单一同位素质量: 354.18042397
• SMILES: C(=O)([C@H]1C[C@@H](C(=O)NCc2ncncc2)CNC1)Nc1cnc(cc1)C
• Canonical SMILES: Cc1ccc(cn1)NC(=O)[C@@H]1CNC[C@@H](C1)C(=O)NCc1ccncn1
• InChI: InChI=1S/C18H22N6O2/c1-12-2-3-16(10-21-12)24-18(26)14-6-13(7-20-8-14)17(25)22-9-15-4-5-19-11-23-15/h2-5,10-11,13-14,20H,6-9H2,1H3,(H,22,25)(H,24,26)/t13-,14+/m1/s1
• InChIKey: PFFKDPOMEFBPPO-KGLIPLIRSA-N

名称和登记号

名称

• IUPAC标准名: (3S,5R)-N3-(6-methylpyridin-3-yl)-N5-(pyrimidin-4-ylmethyl)piperidine-3,5-dicarboxamide
• IUPAC传统名: (3S,5R)-N3-(6-methylpyridin-3-yl)-N5-(pyrimidin-4-ylmethyl)piperidine-3,5-dicarboxamide
• 别名: (3S*,5R*)-N-(6-methylpyridin-3-yl)-N'-(pyrimidin-4-ylmethyl)piperidine-3,5-dicarboxamide

理论计算性质

JChem

• Acid pKa: 12.752916
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): -4.0874805
• LogD (pH = 7.4): -2.4984665
• Log P: -0.9380407
• 摩尔折射率: 97.1927 cm^3
• 极化性: 36.956104 Å^3
• 极化表面积: 108.9 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: 6
• 质子供体: 3
• Log P: -1.23
• LOG S: -2.04
• 极化表面积: 108.9 Å^2
• 可自由旋转的化学键: 5