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

• ChemBase编号: 654310
• 分子式: C23H32N6O
• 平均质量: 408.53978
• 单一同位素质量: 408.26375967
• SMILES: N1(CC(C(=O)NCc2cnccc2)CCC1)C1CCN(Cc2cnc(nc2)C)CC1
• Canonical SMILES: O=C(C1CCCN(C1)C1CCN(CC1)Cc1cnc(nc1)C)NCc1cccnc1
• InChI: InChI=1S/C23H32N6O/c1-18-25-14-20(15-26-18)16-28-10-6-22(7-11-28)29-9-3-5-21(17-29)23(30)27-13-19-4-2-8-24-12-19/h2,4,8,12,14-15,21-22H,3,5-7,9-11,13,16-17H2,1H3,(H,27,30)
• InChIKey: YYULEFFTWYZDAV-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-3-ylmethyl)piperidine-3-carboxamide
• IUPAC传统名: 1-{1-[(2-methylpyrimidin-5-yl)methyl]piperidin-4-yl}-N-(pyridin-3-ylmethyl)piperidine-3-carboxamide
• 别名: 1'-[(2-methylpyrimidin-5-yl)methyl]-N-(pyridin-3-ylmethyl)-1,4'-bipiperidine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 15.443997
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -3.678486
• LogD (pH = 7.4): -1.9946281
• Log P: 0.6605556
• 摩尔折射率: 118.743 cm^3
• 极化性: 45.73765 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