N-methyl-3-(2-methylphenyl)-N-(1-methylpiperidin-4-yl)-3-phenylpropanamide

• ChemBase编号: 525049
• 分子式: C23H30N2O
• 平均质量: 350.4971
• 单一同位素质量: 350.23581359
• SMILES: C(=O)(CC(c1c(C)cccc1)c1ccccc1)N(C1CCN(CC1)C)C
• Canonical SMILES: CN1CCC(CC1)N(C(=O)CC(c1ccccc1C)c1ccccc1)C
• InChI: InChI=1S/C23H30N2O/c1-18-9-7-8-12-21(18)22(19-10-5-4-6-11-19)17-23(26)25(3)20-13-15-24(2)16-14-20/h4-12,20,22H,13-17H2,1-3H3
• InChIKey: UXSNXNJWTQUMKV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-3-(2-methylphenyl)-N-(1-methylpiperidin-4-yl)-3-phenylpropanamide
• IUPAC传统名: N-methyl-3-(2-methylphenyl)-N-(1-methylpiperidin-4-yl)-3-phenylpropanamide
• 别名: N-methyl-3-(2-methylphenyl)-N-(1-methyl-4-piperidinyl)-3-phenylpropanamide

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 0.73609227
• LogD (pH = 7.4): 2.4766502
• Log P: 3.657023
• 摩尔折射率: 108.7181 cm^3
• 极化性: 42.155777 Å^3
• 极化表面积: 23.55 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: 2
• 质子供体: 0
• Log P: 3.24
• LOG S: -4.1
• 极化表面积: 23.55 Å^2
• 可自由旋转的化学键: 5