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

• ChemBase编号: 341076
• 分子式: C24H33N5O
• 平均质量: 407.55172
• 单一同位素质量: 407.2685107
• SMILES: N1(CC(C(=O)NCc2ncccc2C)CCC1)C1CCN(CC1)Cc1ccncc1
• Canonical SMILES: O=C(C1CCCN(C1)C1CCN(CC1)Cc1ccncc1)NCc1ncccc1C
• InChI: InChI=1S/C24H33N5O/c1-19-4-2-10-26-23(19)16-27-24(30)21-5-3-13-29(18-21)22-8-14-28(15-9-22)17-20-6-11-25-12-7-20/h2,4,6-7,10-12,21-22H,3,5,8-9,13-18H2,1H3,(H,27,30)
• InChIKey: HVVSGCAAAPGVAX-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.413688
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -3.2418544
• LogD (pH = 7.4): -1.2468663
• Log P: 1.4712218
• 摩尔折射率: 119.8164 cm^3
• 极化性: 46.63574 Å^3
• 极化表面积: 61.36 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: 5
• 质子供体: 1
• Log P: 0.88
• LOG S: -1.62
• 极化表面积: 61.36 Å^2
• 可自由旋转的化学键: 6