2-[methyl(phenyl)amino]-1-[3-(2-methylpiperidin-1-yl)azetidin-1-yl]ethan-1-one

• ChemBase编号: 599209
• 分子式: C18H27N3O
• 平均质量: 301.42648
• 单一同位素质量: 301.2154125
• SMILES: N1(C(=O)CN(c2ccccc2)C)CC(N2C(C)CCCC2)C1
• Canonical SMILES: O=C(N1CC(C1)N1CCCCC1C)CN(c1ccccc1)C
• InChI: InChI=1S/C18H27N3O/c1-15-8-6-7-11-21(15)17-12-20(13-17)18(22)14-19(2)16-9-4-3-5-10-16/h3-5,9-10,15,17H,6-8,11-14H2,1-2H3
• InChIKey: ZTCJIVRRLXEVPO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[methyl(phenyl)amino]-1-[3-(2-methylpiperidin-1-yl)azetidin-1-yl]ethan-1-one
• IUPAC传统名: 2-[methyl(phenyl)amino]-1-[3-(2-methylpiperidin-1-yl)azetidin-1-yl]ethanone
• 别名: N-methyl-N-{2-[3-(2-methyl-1-piperidinyl)-1-azetidinyl]-2-oxoethyl}aniline

理论计算性质

JChem

• Acid pKa: 18.559536
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -0.11451234
• LogD (pH = 7.4): 1.6518975
• Log P: 2.3735104
• 摩尔折射率: 90.4679 cm^3
• 极化性: 34.8503 Å^3
• 极化表面积: 26.79 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 0
• Log P: 2.85
• LOG S: -3.83
• 极化表面积: 26.79 Å^2
• 可自由旋转的化学键: 4