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

• ChemBase编号: 758275
• 分子式: C22H32N6O
• 平均质量: 396.52908
• 单一同位素质量: 396.26375967
• SMILES: N1(CC(C(=O)NCc2n(ccn2)C)CCC1)C1CCN(Cc2cnccc2)CC1
• Canonical SMILES: O=C(C1CCCN(C1)C1CCN(CC1)Cc1cccnc1)NCc1nccn1C
• InChI: InChI=1S/C22H32N6O/c1-26-13-9-24-21(26)15-25-22(29)19-5-3-10-28(17-19)20-6-11-27(12-7-20)16-18-4-2-8-23-14-18/h2,4,8-9,13-14,19-20H,3,5-7,10-12,15-17H2,1H3,(H,25,29)
• InChIKey: FQEJRTNRRKHCLQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -4.779277
• LogD (pH = 7.4): -2.460749
• Log P: 0.27237344
• 摩尔折射率: 114.6328 cm^3
• 极化性: 44.33806 Å^3
• 极化表面积: 66.29 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true
• Acid pKa: 13.673938

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: -0.08
• LOG S: -2.03
• 极化表面积: 66.29 Å^2
• 可自由旋转的化学键: 6