2-[({2,4-dimethyl-5-[(4-methylpiperidin-1-yl)methyl]phenyl}methyl)(methyl)amino]-N-methylacetamide

• ChemBase编号: 484685
• 分子式: C20H33N3O
• 平均质量: 331.49552
• 单一同位素质量: 331.26236269
• SMILES: c1(cc(c(cc1C)C)CN(CC(=O)NC)C)CN1CCC(CC1)C
• Canonical SMILES: CNC(=O)CN(Cc1cc(CN2CCC(CC2)C)c(cc1C)C)C
• InChI: InChI=1S/C20H33N3O/c1-15-6-8-23(9-7-15)13-19-11-18(16(2)10-17(19)3)12-22(5)14-20(24)21-4/h10-11,15H,6-9,12-14H2,1-5H3,(H,21,24)
• InChIKey: NMURRNGLKZZDJR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[({2,4-dimethyl-5-[(4-methylpiperidin-1-yl)methyl]phenyl}methyl)(methyl)amino]-N-methylacetamide
• IUPAC传统名: 2-[({2,4-dimethyl-5-[(4-methylpiperidin-1-yl)methyl]phenyl}methyl)(methyl)amino]-N-methylacetamide
• 别名: N~2~-{2,4-dimethyl-5-[(4-methylpiperidin-1-yl)methyl]benzyl}-N~1~,N~2~-dimethylglycinamide

理论计算性质

JChem

• Acid pKa: 15.838989
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -1.9812521
• LogD (pH = 7.4): 0.7131072
• Log P: 2.9149842
• 摩尔折射率: 102.7199 cm^3
• 极化性: 39.503204 Å^3
• 极化表面积: 35.58 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 3.1
• LOG S: -4.26
• 极化表面积: 35.58 Å^2
• 可自由旋转的化学键: 6