N-(pyridin-2-ylmethyl)-1-[1-(pyrimidin-2-ylmethyl)piperidin-4-yl]piperidine-3-carboxamide

• ChemBase编号: 723410
• 分子式: C22H30N6O
• 平均质量: 394.5132
• 单一同位素质量: 394.24810961
• SMILES: N1(CC(C(=O)NCc2ncccc2)CCC1)C1CCN(Cc2ncccn2)CC1
• Canonical SMILES: O=C(C1CCCN(C1)C1CCN(CC1)Cc1ncccn1)NCc1ccccn1
• InChI: InChI=1S/C22H30N6O/c29-22(26-15-19-6-1-2-9-23-19)18-5-3-12-28(16-18)20-7-13-27(14-8-20)17-21-24-10-4-11-25-21/h1-2,4,6,9-11,18,20H,3,5,7-8,12-17H2,(H,26,29)
• InChIKey: DBRISRJMQRAXLI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(pyridin-2-ylmethyl)-1-[1-(pyrimidin-2-ylmethyl)piperidin-4-yl]piperidine-3-carboxamide
• IUPAC传统名: N-(pyridin-2-ylmethyl)-1-[1-(pyrimidin-2-ylmethyl)piperidin-4-yl]piperidine-3-carboxamide
• 别名: N-(pyridin-2-ylmethyl)-1'-(pyrimidin-2-ylmethyl)-1,4'-bipiperidine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 14.260055
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -2.8663137
• LogD (pH = 7.4): -1.7729492
• Log P: 0.77804875
• 摩尔折射率: 113.1071 cm^3
• 极化性: 43.974747 Å^3
• 极化表面积: 74.25 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 0.36
• LOG S: -1.08
• 极化表面积: 74.25 Å^2
• 可自由旋转的化学键: 6