2-(2-{4-[(dimethylamino)methyl]phenyl}piperidine-1-carbonyl)-N,N-dimethylaniline

• ChemBase编号: 471263
• 分子式: C23H31N3O
• 平均质量: 365.51174
• 单一同位素质量: 365.24671263
• SMILES: C(=O)(N1C(c2ccc(CN(C)C)cc2)CCCC1)c1c(N(C)C)cccc1
• Canonical SMILES: CN(Cc1ccc(cc1)C1CCCCN1C(=O)c1ccccc1N(C)C)C
• InChI: InChI=1S/C23H31N3O/c1-24(2)17-18-12-14-19(15-13-18)21-10-7-8-16-26(21)23(27)20-9-5-6-11-22(20)25(3)4/h5-6,9,11-15,21H,7-8,10,16-17H2,1-4H3
• InChIKey: CJEJNLYBBBSQIE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2-{4-[(dimethylamino)methyl]phenyl}piperidine-1-carbonyl)-N,N-dimethylaniline
• IUPAC传统名: 2-(2-{4-[(dimethylamino)methyl]phenyl}piperidine-1-carbonyl)-N,N-dimethylaniline
• 别名: (4-{1-[2-(dimethylamino)benzoyl]-2-piperidinyl}benzyl)dimethylamine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.7980098
• LogD (pH = 7.4): 2.4285927
• Log P: 3.955285
• 摩尔折射率: 114.3259 cm^3
• 极化性: 43.12787 Å^3
• 极化表面积: 26.79 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: 2.69
• LOG S: -4.16
• 极化表面积: 26.79 Å^2
• 可自由旋转的化学键: 5