1-{1-[(4-methyl-1H-imidazol-5-yl)methyl]piperidin-4-yl}-N-(pyridin-3-ylmethyl)piperidine-3-carboxamide

• ChemBase编号: 484893
• 分子式: C22H32N6O
• 平均质量: 396.52908
• 单一同位素质量: 396.26375967
• SMILES: c1(c(nc[nH]1)C)CN1CCC(N2CC(C(=O)NCc3cnccc3)CCC2)CC1
• Canonical SMILES: O=C(C1CCCN(C1)C1CCN(CC1)Cc1[nH]cnc1C)NCc1cccnc1
• InChI: InChI=1S/C22H32N6O/c1-17-21(26-16-25-17)15-27-10-6-20(7-11-27)28-9-3-5-19(14-28)22(29)24-13-18-4-2-8-23-12-18/h2,4,8,12,16,19-20H,3,5-7,9-11,13-15H2,1H3,(H,24,29)(H,25,26)
• InChIKey: GZSMAIWHUFZJDR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{1-[(4-methyl-1H-imidazol-5-yl)methyl]piperidin-4-yl}-N-(pyridin-3-ylmethyl)piperidine-3-carboxamide
• IUPAC传统名: 1-{1-[(5-methyl-3H-imidazol-4-yl)methyl]piperidin-4-yl}-N-(pyridin-3-ylmethyl)piperidine-3-carboxamide
• 别名: 1'-[(4-methyl-1H-imidazol-5-yl)methyl]-N-(pyridin-3-ylmethyl)-1,4'-bipiperidine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 14.041803
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -4.6398754
• LogD (pH = 7.4): -2.7482874
• Log P: 0.026902227
• 摩尔折射率: 114.8781 cm^3
• 极化性: 44.34228 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: 0.0
• LOG S: -2.1
• 极化表面积: 77.15 Å^2
• 可自由旋转的化学键: 6