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

• ChemBase编号: 750589
• 分子式: C22H25N5O
• 平均质量: 375.4668
• 单一同位素质量: 375.20591045
• SMILES: C(=O)(Nc1ccncc1)c1cc(CN2CC(Cn3cncc3)CCC2)ccc1
• Canonical SMILES: O=C(c1cccc(c1)CN1CCCC(C1)Cn1cncc1)Nc1ccncc1
• InChI: InChI=1S/C22H25N5O/c28-22(25-21-6-8-23-9-7-21)20-5-1-3-18(13-20)14-26-11-2-4-19(15-26)16-27-12-10-24-17-27/h1,3,5-10,12-13,17,19H,2,4,11,14-16H2,(H,23,25,28)
• InChIKey: QALBDMYRZRWAMQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{[3-(1H-imidazol-1-ylmethyl)piperidin-1-yl]methyl}-N-(pyridin-4-yl)benzamide
• IUPAC传统名: 3-{[3-(imidazol-1-ylmethyl)piperidin-1-yl]methyl}-N-(pyridin-4-yl)benzamide
• 别名: 3-{[3-(1H-imidazol-1-ylmethyl)piperidin-1-yl]methyl}-N-pyridin-4-ylbenzamide

理论计算性质

JChem

• Acid pKa: 13.098107
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.1890107
• LogD (pH = 7.4): 1.0751642
• Log P: 2.206101
• 摩尔折射率: 112.069 cm^3
• 极化性: 42.051495 Å^3
• 极化表面积: 63.05 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: 4
• 质子供体: 1
• Log P: 2.6
• LOG S: -4.16
• 极化表面积: 63.05 Å^2
• 可自由旋转的化学键: 6