3-[1-(cyclopropylmethyl)-1H-imidazol-2-yl]-N-(2-methoxyphenyl)piperidine-1-carboxamide

• ChemBase编号: 547570
• 分子式: C20H26N4O2
• 平均质量: 354.44604
• 单一同位素质量: 354.20557609
• SMILES: c1(n(CC2CC2)ccn1)C1CN(C(=O)Nc2c(OC)cccc2)CCC1
• Canonical SMILES: COc1ccccc1NC(=O)N1CCCC(C1)c1nccn1CC1CC1
• InChI: InChI=1S/C20H26N4O2/c1-26-18-7-3-2-6-17(18)22-20(25)24-11-4-5-16(14-24)19-21-10-12-23(19)13-15-8-9-15/h2-3,6-7,10,12,15-16H,4-5,8-9,11,13-14H2,1H3,(H,22,25)
• InChIKey: DYQOQIDZGWVNES-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[1-(cyclopropylmethyl)-1H-imidazol-2-yl]-N-(2-methoxyphenyl)piperidine-1-carboxamide
• IUPAC传统名: 3-[1-(cyclopropylmethyl)imidazol-2-yl]-N-(2-methoxyphenyl)piperidine-1-carboxamide
• 别名: 3-[1-(cyclopropylmethyl)-1H-imidazol-2-yl]-N-(2-methoxyphenyl)-1-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 11.882281
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.9349189
• LogD (pH = 7.4): 2.5727532
• Log P: 2.6015491
• 摩尔折射率: 101.7307 cm^3
• 极化性: 38.46656 Å^3
• 极化表面积: 59.39 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: 1
• Log P: 1.89
• LOG S: -3.4
• 极化表面积: 59.39 Å^2
• 可自由旋转的化学键: 5