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

• ChemBase编号: 326383
• 分子式: C23H31N3O
• 平均质量: 365.51174
• 单一同位素质量: 365.24671263
• SMILES: N1(C(=O)CN(Cc2ccncc2)C)CC(CCc2c(C)cccc2)CCC1
• Canonical SMILES: CN(CC(=O)N1CCCC(C1)CCc1ccccc1C)Cc1ccncc1
• InChI: InChI=1S/C23H31N3O/c1-19-6-3-4-8-22(19)10-9-20-7-5-15-26(17-20)23(27)18-25(2)16-21-11-13-24-14-12-21/h3-4,6,8,11-14,20H,5,7,9-10,15-18H2,1-2H3
• InChIKey: IGERBGDWOQLBQM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[methyl(pyridin-4-ylmethyl)amino]-1-{3-[2-(2-methylphenyl)ethyl]piperidin-1-yl}ethan-1-one
• IUPAC传统名: 2-[methyl(pyridin-4-ylmethyl)amino]-1-{3-[2-(2-methylphenyl)ethyl]piperidin-1-yl}ethanone
• 别名: N-methyl-2-{3-[2-(2-methylphenyl)ethyl]-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): 2.1955612
• LogD (pH = 7.4): 3.458101
• Log P: 3.5670645
• 摩尔折射率: 111.0958 cm^3
• 极化性: 42.99639 Å^3
• 极化表面积: 36.44 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 3.94
• LOG S: -3.0
• 极化表面积: 36.44 Å^2
• 可自由旋转的化学键: 7