N,N-dimethyl-4-[3-(2-methylpiperidin-1-yl)azetidine-1-carbonyl]aniline

• ChemBase编号: 617995
• 分子式: C18H27N3O
• 平均质量: 301.42648
• 单一同位素质量: 301.2154125
• SMILES: N1(C(=O)c2ccc(N(C)C)cc2)CC(N2C(C)CCCC2)C1
• Canonical SMILES: CC1CCCCN1C1CN(C1)C(=O)c1ccc(cc1)N(C)C
• InChI: InChI=1S/C18H27N3O/c1-14-6-4-5-11-21(14)17-12-20(13-17)18(22)15-7-9-16(10-8-15)19(2)3/h7-10,14,17H,4-6,11-13H2,1-3H3
• InChIKey: JMFZSAPSOPEPPH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N,N-dimethyl-4-[3-(2-methylpiperidin-1-yl)azetidine-1-carbonyl]aniline
• IUPAC传统名: N,N-dimethyl-4-[3-(2-methylpiperidin-1-yl)azetidine-1-carbonyl]aniline
• 别名: N,N-dimethyl-4-{[3-(2-methyl-1-piperidinyl)-1-azetidinyl]carbonyl}aniline

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.1557631
• LogD (pH = 7.4): 1.912825
• Log P: 2.55311
• 摩尔折射率: 91.6395 cm^3
• 极化性: 34.62679 Å^3
• 极化表面积: 26.79 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 0
• Log P: 2.19
• LOG S: -3.27
• 极化表面积: 26.79 Å^2
• 可自由旋转的化学键: 3