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

• ChemBase编号: 598374
• 分子式: C22H32N6O
• 平均质量: 396.52908
• 单一同位素质量: 396.26375967
• SMILES: n1c(c[nH]c1C)CN1CCC(N2CC(C(=O)NCc3ncccc3)CCC2)CC1
• Canonical SMILES: Cc1[nH]cc(n1)CN1CCC(CC1)N1CCCC(C1)C(=O)NCc1ccccn1
• InChI: InChI=1S/C22H32N6O/c1-17-24-14-20(26-17)16-27-11-7-21(8-12-27)28-10-4-5-18(15-28)22(29)25-13-19-6-2-3-9-23-19/h2-3,6,9,14,18,21H,4-5,7-8,10-13,15-16H2,1H3,(H,24,26)(H,25,29)
• InChIKey: DKWQEJBYJWZSIZ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

Provided by Chembridge

• 可自由旋转的化学键: 6
• 质子受体: 5
• 质子供体: 2
• Log P: -0.67
• LOG S: -1.53
• 极化表面积: 77.15 Å^2

JChem

• 里宾斯基五规则: true
• Acid pKa: 13.388371
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -4.324026
• LogD (pH = 7.4): -2.4101417
• Log P: 0.26153946
• 摩尔折射率: 113.8054 cm^3
• 极化性: 44.341602 Å^3
• 极化表面积: 77.15 Å^2
• 可自由旋转的化学键: 6