3-(dimethylamino)-N-[3-(2-methoxyphenyl)phenyl]piperidine-1-carboxamide

• ChemBase编号: 519333
• 分子式: C21H27N3O2
• 平均质量: 353.45798
• 单一同位素质量: 353.21032712
• SMILES: C(=O)(N1CC(N(C)C)CCC1)Nc1cc(c2c(OC)cccc2)ccc1
• Canonical SMILES: COc1ccccc1c1cccc(c1)NC(=O)N1CCCC(C1)N(C)C
• InChI: InChI=1S/C21H27N3O2/c1-23(2)18-10-7-13-24(15-18)21(25)22-17-9-6-8-16(14-17)19-11-4-5-12-20(19)26-3/h4-6,8-9,11-12,14,18H,7,10,13,15H2,1-3H3,(H,22,25)
• InChIKey: HFJJSTBWVUZYQE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(dimethylamino)-N-[3-(2-methoxyphenyl)phenyl]piperidine-1-carboxamide
• IUPAC传统名: 3-(dimethylamino)-N-[3-(2-methoxyphenyl)phenyl]piperidine-1-carboxamide
• 别名: 3-(dimethylamino)-N-(2'-methoxybiphenyl-3-yl)piperidine-1-carboxamide

理论计算性质

JChem

• Acid pKa: 13.2507105
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.14127201
• LogD (pH = 7.4): 1.7712972
• Log P: 3.298526
• 摩尔折射率: 106.2208 cm^3
• 极化性: 41.687073 Å^3
• 极化表面积: 44.81 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.54
• LOG S: -3.95
• 极化表面积: 44.81 Å^2
• 可自由旋转的化学键: 4