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

• ChemBase编号: 559881
• 分子式: C22H32N6O
• 平均质量: 396.52908
• 单一同位素质量: 396.26375967
• SMILES: n1c([nH]cc1C)CN1CCC(N2CC(C(=O)NCc3cnccc3)CCC2)CC1
• Canonical SMILES: O=C(C1CCCN(C1)C1CCN(CC1)Cc1[nH]cc(n1)C)NCc1cccnc1
• InChI: InChI=1S/C22H32N6O/c1-17-12-24-21(26-17)16-27-10-6-20(7-11-27)28-9-3-5-19(15-28)22(29)25-14-18-4-2-8-23-13-18/h2,4,8,12-13,19-20H,3,5-7,9-11,14-16H2,1H3,(H,24,26)(H,25,29)
• InChIKey: JQPMBICPRLRGBG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.9965
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -3.9679146
• LogD (pH = 7.4): -2.4936721
• Log P: 0.18006755
• 摩尔折射率: 114.3276 cm^3
• 极化性: 44.342957 Å^3
• 极化表面积: 77.15 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: 2
• Log P: 0.5
• LOG S: -1.22
• 极化表面积: 77.15 Å^2
• 可自由旋转的化学键: 6