3-(2-{4-[(dimethylamino)methyl]phenyl}piperidine-1-carbonyl)-N,N-dimethylaniline

• ChemBase编号: 699753
• 分子式: C23H31N3O
• 平均质量: 365.51174
• 单一同位素质量: 365.24671263
• SMILES: N1(C(=O)c2cc(N(C)C)ccc2)C(c2ccc(CN(C)C)cc2)CCCC1
• Canonical SMILES: CN(Cc1ccc(cc1)C1CCCCN1C(=O)c1cccc(c1)N(C)C)C
• InChI: InChI=1S/C23H31N3O/c1-24(2)17-18-11-13-19(14-12-18)22-10-5-6-15-26(22)23(27)20-8-7-9-21(16-20)25(3)4/h7-9,11-14,16,22H,5-6,10,15,17H2,1-4H3
• InChIKey: LQQDKXRAHJRFER-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(2-{4-[(dimethylamino)methyl]phenyl}piperidine-1-carbonyl)-N,N-dimethylaniline
• IUPAC传统名: 3-(2-{4-[(dimethylamino)methyl]phenyl}piperidine-1-carbonyl)-N,N-dimethylaniline
• 别名: (4-{1-[3-(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): 0.7910983
• LogD (pH = 7.4): 2.428505
• Log P: 3.955285
• 摩尔折射率: 114.3259 cm^3
• 极化性: 43.126694 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: 2.98
• LOG S: -4.41
• 极化表面积: 26.79 Å^2
• 可自由旋转的化学键: 5