1-{1-[(2-methylpyrimidin-5-yl)methyl]piperidin-4-yl}-N-(pyridin-2-ylmethyl)piperidine-3-carboxamide

• ChemBase编号: 835925
• 分子式: C23H32N6O
• 平均质量: 408.53978
• 单一同位素质量: 408.26375967
• SMILES: N1(CC(C(=O)NCc2ncccc2)CCC1)C1CCN(Cc2cnc(nc2)C)CC1
• Canonical SMILES: O=C(C1CCCN(C1)C1CCN(CC1)Cc1cnc(nc1)C)NCc1ccccn1
• InChI: InChI=1S/C23H32N6O/c1-18-25-13-19(14-26-18)16-28-11-7-22(8-12-28)29-10-4-5-20(17-29)23(30)27-15-21-6-2-3-9-24-21/h2-3,6,9,13-14,20,22H,4-5,7-8,10-12,15-17H2,1H3,(H,27,30)
• InChIKey: SPUXPBCSKGHPGZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{1-[(2-methylpyrimidin-5-yl)methyl]piperidin-4-yl}-N-(pyridin-2-ylmethyl)piperidine-3-carboxamide
• IUPAC传统名: 1-{1-[(2-methylpyrimidin-5-yl)methyl]piperidin-4-yl}-N-(pyridin-2-ylmethyl)piperidine-3-carboxamide
• 别名: 1'-[(2-methylpyrimidin-5-yl)methyl]-N-(pyridin-2-ylmethyl)-1,4'-bipiperidine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 14.325968
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -3.464777
• LogD (pH = 7.4): -1.8135751
• Log P: 0.81966615
• 摩尔折射率: 118.2208 cm^3
• 极化性: 45.738503 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: -0.35
• LOG S: -1.89
• 极化表面积: 74.25 Å^2
• 可自由旋转的化学键: 6