1-ethyl-N-{3-[(3-methoxyphenyl)carbamoyl]phenyl}piperidine-2-carboxamide

• ChemBase编号: 484752
• 分子式: C22H27N3O3
• 平均质量: 381.46808
• 单一同位素质量: 381.20524174
• SMILES: C(=O)(Nc1cc(C(=O)Nc2cc(OC)ccc2)ccc1)C1N(CC)CCCC1
• Canonical SMILES: CCN1CCCCC1C(=O)Nc1cccc(c1)C(=O)Nc1cccc(c1)OC
• InChI: InChI=1S/C22H27N3O3/c1-3-25-13-5-4-12-20(25)22(27)24-17-9-6-8-16(14-17)21(26)23-18-10-7-11-19(15-18)28-2/h6-11,14-15,20H,3-5,12-13H2,1-2H3,(H,23,26)(H,24,27)
• InChIKey: FWVVWTPVXPYUIQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-ethyl-N-{3-[(3-methoxyphenyl)carbamoyl]phenyl}piperidine-2-carboxamide
• IUPAC传统名: 1-ethyl-N-{3-[(3-methoxyphenyl)carbamoyl]phenyl}piperidine-2-carboxamide
• 别名: 1-ethyl-N-(3-{[(3-methoxyphenyl)amino]carbonyl}phenyl)piperidine-2-carboxamide

理论计算性质

JChem

• Acid pKa: 12.901099
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.5125198
• LogD (pH = 7.4): 3.1289322
• Log P: 3.4557986
• 摩尔折射率: 112.9826 cm^3
• 极化性: 42.178486 Å^3
• 极化表面积: 70.67 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 3.81
• LOG S: -5.24
• 极化表面积: 70.67 Å^2
• 可自由旋转的化学键: 6