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

• ChemBase编号: 840601
• 分子式: C22H30N6O
• 平均质量: 394.5132
• 单一同位素质量: 394.24810961
• SMILES: N1(CC(C(=O)NCc2cnccc2)CCC1)C1CCN(Cc2ncccn2)CC1
• Canonical SMILES: O=C(C1CCCN(C1)C1CCN(CC1)Cc1ncccn1)NCc1cccnc1
• InChI: InChI=1S/C22H30N6O/c29-22(26-15-18-4-1-8-23-14-18)19-5-2-11-28(16-19)20-6-12-27(13-7-20)17-21-24-9-3-10-25-21/h1,3-4,8-10,14,19-20H,2,5-7,11-13,15-17H2,(H,26,29)
• InChIKey: VDQCDIYSBAOXJN-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.378134
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -3.0807047
• LogD (pH = 7.4): -1.9544108
• Log P: 0.61893827
• 摩尔折射率: 113.6293 cm^3
• 极化性: 43.973896 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