2-(2-methyl-1H-1,3-benzodiazol-1-yl)-1-{2-[2-(1H-pyrazol-1-yl)ethyl]piperidin-1-yl}ethan-1-one

• ChemBase编号: 768825
• 分子式: C20H25N5O
• 平均质量: 351.4454
• 单一同位素质量: 351.20591045
• SMILES: n1(c(nc2c1cccc2)C)CC(=O)N1C(CCn2nccc2)CCCC1
• Canonical SMILES: O=C(N1CCCCC1CCn1cccn1)Cn1c(C)nc2c1cccc2
• InChI: InChI=1S/C20H25N5O/c1-16-22-18-8-2-3-9-19(18)25(16)15-20(26)24-13-5-4-7-17(24)10-14-23-12-6-11-21-23/h2-3,6,8-9,11-12,17H,4-5,7,10,13-15H2,1H3
• InChIKey: CIJWKLUPQFJZIG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2-methyl-1H-1,3-benzodiazol-1-yl)-1-{2-[2-(1H-pyrazol-1-yl)ethyl]piperidin-1-yl}ethan-1-one
• IUPAC传统名: 2-(2-methyl-1,3-benzodiazol-1-yl)-1-{2-[2-(pyrazol-1-yl)ethyl]piperidin-1-yl}ethanone
• 别名: 2-methyl-1-(2-oxo-2-{2-[2-(1H-pyrazol-1-yl)ethyl]-1-piperidinyl}ethyl)-1H-benzimidazole

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.2859094
• LogD (pH = 7.4): 1.9038253
• Log P: 1.9243115
• 摩尔折射率: 111.6761 cm^3
• 极化性: 39.865265 Å^3
• 极化表面积: 55.95 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.84
• LOG S: -4.19
• 极化表面积: 55.95 Å^2
• 可自由旋转的化学键: 5