N-(3-carbamoylphenyl)-2-{4-[(dimethylamino)methyl]phenyl}piperidine-1-carboxamide

• ChemBase编号: 612347
• 分子式: C22H28N4O2
• 平均质量: 380.48332
• 单一同位素质量: 380.22122616
• SMILES: C(=O)(N1C(c2ccc(CN(C)C)cc2)CCCC1)Nc1cc(C(=O)N)ccc1
• Canonical SMILES: CN(Cc1ccc(cc1)C1CCCCN1C(=O)Nc1cccc(c1)C(=O)N)C
• InChI: InChI=1S/C22H28N4O2/c1-25(2)15-16-9-11-17(12-10-16)20-8-3-4-13-26(20)22(28)24-19-7-5-6-18(14-19)21(23)27/h5-7,9-12,14,20H,3-4,8,13,15H2,1-2H3,(H2,23,27)(H,24,28)
• InChIKey: FRJLRPIFRHGUJB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(3-carbamoylphenyl)-2-{4-[(dimethylamino)methyl]phenyl}piperidine-1-carboxamide
• IUPAC传统名: N-(3-carbamoylphenyl)-2-{4-[(dimethylamino)methyl]phenyl}piperidine-1-carboxamide
• 别名: N-[3-(aminocarbonyl)phenyl]-2-{4-[(dimethylamino)methyl]phenyl}piperidine-1-carboxamide

理论计算性质

JChem

• Acid pKa: 12.991124
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -0.4055066
• LogD (pH = 7.4): 1.2247767
• Log P: 2.7514062
• 摩尔折射率: 113.437 cm^3
• 极化性: 42.448727 Å^3
• 极化表面积: 78.67 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: 3
• 质子供体: 2
• Log P: 2.11
• LOG S: -3.78
• 极化表面积: 78.67 Å^2
• 可自由旋转的化学键: 5