2-[methyl(pyridin-4-ylmethyl)amino]-1-[3-(2-methylphenyl)piperidin-1-yl]ethan-1-one

• ChemBase编号: 493390
• 分子式: C21H27N3O
• 平均质量: 337.45858
• 单一同位素质量: 337.2154125
• SMILES: N1(C(=O)CN(Cc2ccncc2)C)CC(c2c(C)cccc2)CCC1
• Canonical SMILES: CN(CC(=O)N1CCCC(C1)c1ccccc1C)Cc1ccncc1
• InChI: InChI=1S/C21H27N3O/c1-17-6-3-4-8-20(17)19-7-5-13-24(15-19)21(25)16-23(2)14-18-9-11-22-12-10-18/h3-4,6,8-12,19H,5,7,13-16H2,1-2H3
• InChIKey: NSZYKNZNCOFBLE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[methyl(pyridin-4-ylmethyl)amino]-1-[3-(2-methylphenyl)piperidin-1-yl]ethan-1-one
• IUPAC传统名: 2-[methyl(pyridin-4-ylmethyl)amino]-1-[3-(2-methylphenyl)piperidin-1-yl]ethanone
• 别名: N-methyl-2-[3-(2-methylphenyl)-1-piperidinyl]-2-oxo-N-(4-pyridinylmethyl)ethanamine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.3064312
• LogD (pH = 7.4): 2.5689654
• Log P: 2.6779273
• 摩尔折射率: 101.8938 cm^3
• 极化性: 39.382984 Å^3
• 极化表面积: 36.44 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: 3.33
• LOG S: -3.21
• 极化表面积: 36.44 Å^2
• 可自由旋转的化学键: 5