N,N-dimethyl-3-[3-(2-methylphenyl)piperidine-1-carbonyl]aniline

• ChemBase编号: 452213
• 分子式: C21H26N2O
• 平均质量: 322.44394
• 单一同位素质量: 322.20451346
• SMILES: N1(C(=O)c2cc(N(C)C)ccc2)CC(c2c(C)cccc2)CCC1
• Canonical SMILES: O=C(c1cccc(c1)N(C)C)N1CCCC(C1)c1ccccc1C
• InChI: InChI=1S/C21H26N2O/c1-16-8-4-5-12-20(16)18-10-7-13-23(15-18)21(24)17-9-6-11-19(14-17)22(2)3/h4-6,8-9,11-12,14,18H,7,10,13,15H2,1-3H3
• InChIKey: QOXAQZDBHLSHHD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N,N-dimethyl-3-[3-(2-methylphenyl)piperidine-1-carbonyl]aniline
• IUPAC传统名: N,N-dimethyl-3-[3-(2-methylphenyl)piperidine-1-carbonyl]aniline
• 别名: N,N-dimethyl-3-{[3-(2-methylphenyl)-1-piperidinyl]carbonyl}aniline

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 4.2345476
• LogD (pH = 7.4): 4.2417536
• Log P: 4.2418466
• 摩尔折射率: 101.1082 cm^3
• 极化性: 37.84107 Å^3
• 极化表面积: 23.55 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 1
• 质子供体: 0
• Log P: 3.66
• LOG S: -4.68
• 极化表面积: 23.55 Å^2
• 可自由旋转的化学键: 3