3-[1-(cyclopropylmethyl)-1H-imidazol-2-yl]-N-[(4-methoxyphenyl)methyl]piperidine-1-carboxamide

• ChemBase编号: 860721
• 分子式: C21H28N4O2
• 平均质量: 368.47262
• 单一同位素质量: 368.22122616
• SMILES: c1(n(CC2CC2)ccn1)C1CN(C(=O)NCc2ccc(cc2)OC)CCC1
• Canonical SMILES: COc1ccc(cc1)CNC(=O)N1CCCC(C1)c1nccn1CC1CC1
• InChI: InChI=1S/C21H28N4O2/c1-27-19-8-6-16(7-9-19)13-23-21(26)25-11-2-3-18(15-25)20-22-10-12-24(20)14-17-4-5-17/h6-10,12,17-18H,2-5,11,13-15H2,1H3,(H,23,26)
• InChIKey: AXYWITUTJKIMII-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[1-(cyclopropylmethyl)-1H-imidazol-2-yl]-N-[(4-methoxyphenyl)methyl]piperidine-1-carboxamide
• IUPAC传统名: 3-[1-(cyclopropylmethyl)imidazol-2-yl]-N-[(4-methoxyphenyl)methyl]piperidine-1-carboxamide
• 别名: 3-[1-(cyclopropylmethyl)-1H-imidazol-2-yl]-N-(4-methoxybenzyl)-1-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 15.007003
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.6418236
• LogD (pH = 7.4): 2.2796714
• Log P: 2.3084538
• 摩尔折射率: 104.7849 cm^3
• 极化性: 40.314247 Å^3
• 极化表面积: 59.39 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: 1
• Log P: 2.25
• LOG S: -3.81
• 极化表面积: 59.39 Å^2
• 可自由旋转的化学键: 6