2-(dimethylamino)-2-(2-methylphenyl)-1-{4-[2-(1H-pyrazol-1-yl)ethyl]piperidin-1-yl}ethan-1-one

• ChemBase编号: 513645
• 分子式: C21H30N4O
• 平均质量: 354.4891
• 单一同位素质量: 354.2419616
• SMILES: C(=O)(N1CCC(CC1)CCn1nccc1)C(c1c(C)cccc1)N(C)C
• Canonical SMILES: CN(C(c1ccccc1C)C(=O)N1CCC(CC1)CCn1cccn1)C
• InChI: InChI=1S/C21H30N4O/c1-17-7-4-5-8-19(17)20(23(2)3)21(26)24-14-9-18(10-15-24)11-16-25-13-6-12-22-25/h4-8,12-13,18,20H,9-11,14-16H2,1-3H3
• InChIKey: KIVCZIZXSNCJNU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(dimethylamino)-2-(2-methylphenyl)-1-{4-[2-(1H-pyrazol-1-yl)ethyl]piperidin-1-yl}ethan-1-one
• IUPAC传统名: 2-(dimethylamino)-2-(2-methylphenyl)-1-{4-[2-(pyrazol-1-yl)ethyl]piperidin-1-yl}ethanone
• 别名: N,N-dimethyl-1-(2-methylphenyl)-2-oxo-2-{4-[2-(1H-pyrazol-1-yl)ethyl]-1-piperidinyl}ethanamine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.8798025
• LogD (pH = 7.4): 2.4964335
• Log P: 2.8233714
• 摩尔折射率: 117.0078 cm^3
• 极化性: 40.679478 Å^3
• 极化表面积: 41.37 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: 3
• 质子供体: 0
• Log P: 3.13
• LOG S: -4.46
• 极化表面积: 41.37 Å^2
• 可自由旋转的化学键: 6