N-(2-chloro-6-methylphenyl)-3-(2-methylpiperidin-1-yl)azetidine-1-carboxamide

• ChemBase编号: 345861
• 分子式: C17H24ClN3O
• 平均质量: 321.84496
• 单一同位素质量: 321.16079008
• SMILES: N1(C(=O)Nc2c(Cl)cccc2C)CC(N2C(C)CCCC2)C1
• Canonical SMILES: CC1CCCCN1C1CN(C1)C(=O)Nc1c(C)cccc1Cl
• InChI: InChI=1S/C17H24ClN3O/c1-12-6-5-8-15(18)16(12)19-17(22)20-10-14(11-20)21-9-4-3-7-13(21)2/h5-6,8,13-14H,3-4,7,9-11H2,1-2H3,(H,19,22)
• InChIKey: QRVDAVAKGPXZNF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2-chloro-6-methylphenyl)-3-(2-methylpiperidin-1-yl)azetidine-1-carboxamide
• IUPAC传统名: N-(2-chloro-6-methylphenyl)-3-(2-methylpiperidin-1-yl)azetidine-1-carboxamide
• 别名: N-(2-chloro-6-methylphenyl)-3-(2-methylpiperidin-1-yl)azetidine-1-carboxamide

理论计算性质

JChem

• Acid pKa: 12.142036
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 1.1569949
• LogD (pH = 7.4): 2.920189
• Log P: 3.6160567
• 摩尔折射率: 91.5182 cm^3
• 极化性: 34.78858 Å^3
• 极化表面积: 35.58 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 3.19
• LOG S: -4.27
• 极化表面积: 35.58 Å^2
• 可自由旋转的化学键: 2