4-[1-(cyclopropylmethyl)-1H-imidazol-2-yl]-1-[1-(methoxymethyl)cyclobutanecarbonyl]piperidine

• ChemBase编号: 584848
• 分子式: C19H29N3O2
• 平均质量: 331.45246
• 单一同位素质量: 331.22597718
• SMILES: n1(c(ncc1)C1CCN(C(=O)C2(COC)CCC2)CC1)CC1CC1
• Canonical SMILES: COCC1(CCC1)C(=O)N1CCC(CC1)c1nccn1CC1CC1
• InChI: InChI=1S/C19H29N3O2/c1-24-14-19(7-2-8-19)18(23)21-10-5-16(6-11-21)17-20-9-12-22(17)13-15-3-4-15/h9,12,15-16H,2-8,10-11,13-14H2,1H3
• InChIKey: RMVGZKLUSKCWQH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[1-(cyclopropylmethyl)-1H-imidazol-2-yl]-1-[1-(methoxymethyl)cyclobutanecarbonyl]piperidine
• IUPAC传统名: 4-[1-(cyclopropylmethyl)imidazol-2-yl]-1-[1-(methoxymethyl)cyclobutanecarbonyl]piperidine
• 别名: 4-[1-(cyclopropylmethyl)-1H-imidazol-2-yl]-1-{[1-(methoxymethyl)cyclobutyl]carbonyl}piperidine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.1579959
• LogD (pH = 7.4): 1.807831
• Log P: 1.8383485
• 摩尔折射率: 93.3168 cm^3
• 极化性: 36.24471 Å^3
• 极化表面积: 47.36 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: 0
• Log P: 1.35
• LOG S: -2.77
• 极化表面积: 47.36 Å^2
• 可自由旋转的化学键: 6