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

• ChemBase编号: 601493
• 分子式: C21H27N3O
• 平均质量: 337.45858
• 单一同位素质量: 337.2154125
• SMILES: C(=O)(N1CC(N(C)C)CCC1)Nc1cc(c2cc(ccc2)C)ccc1
• Canonical SMILES: CN(C1CCCN(C1)C(=O)Nc1cccc(c1)c1cccc(c1)C)C
• InChI: InChI=1S/C21H27N3O/c1-16-7-4-8-17(13-16)18-9-5-10-19(14-18)22-21(25)24-12-6-11-20(15-24)23(2)3/h4-5,7-10,13-14,20H,6,11-12,15H2,1-3H3,(H,22,25)
• InChIKey: JTUHTIAYEZFLGM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.271664
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 0.81236464
• LogD (pH = 7.4): 2.44239
• Log P: 3.9696186
• 摩尔折射率: 104.7988 cm^3
• 极化性: 40.965485 Å^3
• 极化表面积: 35.58 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: 2
• 质子供体: 1
• Log P: 3.34
• LOG S: -4.51
• 极化表面积: 35.58 Å^2
• 可自由旋转的化学键: 3