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

• ChemBase编号: 565013
• 分子式: C23H34N6O
• 平均质量: 410.55566
• 单一同位素质量: 410.27940974
• SMILES: C(=O)(C1CN(C2CCN(Cc3cnccc3)CC2)CCC1)N(Cc1nc(c[nH]1)C)C
• Canonical SMILES: O=C(N(Cc1[nH]cc(n1)C)C)C1CCCN(C1)C1CCN(CC1)Cc1cccnc1
• InChI: InChI=1S/C23H34N6O/c1-18-13-25-22(26-18)17-27(2)23(30)20-6-4-10-29(16-20)21-7-11-28(12-8-21)15-19-5-3-9-24-14-19/h3,5,9,13-14,20-21H,4,6-8,10-12,15-17H2,1-2H3,(H,25,26)
• InChIKey: XIKFJTYABRNAAO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.99962
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -4.725613
• LogD (pH = 7.4): -2.354007
• Log P: 0.40374362
• 摩尔折射率: 119.2243 cm^3
• 极化性: 46.18506 Å^3
• 极化表面积: 68.36 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: 0.44
• LOG S: -1.27
• 极化表面积: 68.36 Å^2
• 可自由旋转的化学键: 6