2-[methyl(pyridin-2-ylmethyl)amino]-1-(3-methyl-3-phenylpiperidin-1-yl)ethan-1-one

• ChemBase编号: 734730
• 分子式: C21H27N3O
• 平均质量: 337.45858
• 单一同位素质量: 337.2154125
• SMILES: N1(C(=O)CN(Cc2ncccc2)C)CC(c2ccccc2)(CCC1)C
• Canonical SMILES: CN(CC(=O)N1CCCC(C1)(C)c1ccccc1)Cc1ccccn1
• InChI: InChI=1S/C21H27N3O/c1-21(18-9-4-3-5-10-18)12-8-14-24(17-21)20(25)16-23(2)15-19-11-6-7-13-22-19/h3-7,9-11,13H,8,12,14-17H2,1-2H3
• InChIKey: IFBYPELFVKUMAI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.0755086
• LogD (pH = 7.4): 2.6103034
• Log P: 2.6239786
• 摩尔折射率: 100.7285 cm^3
• 极化性: 39.46274 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: 3.41
• LOG S: -2.69
• 极化表面积: 36.44 Å^2
• 可自由旋转的化学键: 5