1-[2-({[3-(3-methylphenyl)phenyl]carbamoyl}amino)ethyl]piperidine-3-carboxamide

• ChemBase编号: 610073
• 分子式: C22H28N4O2
• 平均质量: 380.48332
• 单一同位素质量: 380.22122616
• SMILES: C1(C(=O)N)CN(CCNC(=O)Nc2cc(c3cc(ccc3)C)ccc2)CCC1
• Canonical SMILES: O=C(Nc1cccc(c1)c1cccc(c1)C)NCCN1CCCC(C1)C(=O)N
• InChI: InChI=1S/C22H28N4O2/c1-16-5-2-6-17(13-16)18-7-3-9-20(14-18)25-22(28)24-10-12-26-11-4-8-19(15-26)21(23)27/h2-3,5-7,9,13-14,19H,4,8,10-12,15H2,1H3,(H2,23,27)(H2,24,25,28)
• InChIKey: QXZHJZOCRHJXCV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.43247
• 质子受体: 3
• 质子供体: 3
• LogD (pH = 5.5): -0.06572133
• LogD (pH = 7.4): 1.7019382
• Log P: 2.7024534
• 摩尔折射率: 112.741 cm^3
• 极化性: 43.96358 Å^3
• 极化表面积: 87.46 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: 3
• 质子供体: 3
• Log P: 2.83
• LOG S: -4.39
• 极化表面积: 87.46 Å^2
• 可自由旋转的化学键: 6