1-(1-methylpiperidin-4-yl)-N-(pyridin-3-ylmethyl)piperidine-4-carboxamide

• ChemBase编号: 737055
• 分子式: C18H28N4O
• 平均质量: 316.44112
• 单一同位素质量: 316.22631154
• SMILES: N1(C2CCN(CC2)C)CCC(C(=O)NCc2cnccc2)CC1
• Canonical SMILES: CN1CCC(CC1)N1CCC(CC1)C(=O)NCc1cccnc1
• InChI: InChI=1S/C18H28N4O/c1-21-9-6-17(7-10-21)22-11-4-16(5-12-22)18(23)20-14-15-3-2-8-19-13-15/h2-3,8,13,16-17H,4-7,9-12,14H2,1H3,(H,20,23)
• InChIKey: NZVDLOKHXYENGL-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 里宾斯基五规则: true
• Acid pKa: 15.451838
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -4.943778
• LogD (pH = 7.4): -2.525379
• Log P: 0.21362038
• 摩尔折射率: 92.9957 cm^3
• 极化性: 36.172215 Å^3
• 极化表面积: 48.47 Å^2
• 可自由旋转的化学键: 4

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 0.44
• LOG S: -0.58
• 极化表面积: 48.47 Å^2
• 可自由旋转的化学键: 4