[3-(cyclopropylmethyl)-1-(4-methyl-1H-imidazole-5-carbonyl)piperidin-3-yl]methanol

• ChemBase编号: 860549
• 分子式: C15H23N3O2
• 平均质量: 277.36202
• 单一同位素质量: 277.17902699
• SMILES: c1(C(=O)N2CC(CC3CC3)(CO)CCC2)c(nc[nH]1)C
• Canonical SMILES: OCC1(CCCN(C1)C(=O)c1[nH]cnc1C)CC1CC1
• InChI: InChI=1S/C15H23N3O2/c1-11-13(17-10-16-11)14(20)18-6-2-5-15(8-18,9-19)7-12-3-4-12/h10,12,19H,2-9H2,1H3,(H,16,17)
• InChIKey: IBRFWBPGLQSZSQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [3-(cyclopropylmethyl)-1-(4-methyl-1H-imidazole-5-carbonyl)piperidin-3-yl]methanol
• IUPAC传统名: [3-(cyclopropylmethyl)-1-(5-methyl-3H-imidazole-4-carbonyl)piperidin-3-yl]methanol
• 别名: {3-(cyclopropylmethyl)-1-[(4-methyl-1H-imidazol-5-yl)carbonyl]-3-piperidinyl}methanol

理论计算性质

JChem

• Acid pKa: 10.923095
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 0.0977966
• LogD (pH = 7.4): 0.22702847
• Log P: 0.22913869
• 摩尔折射率: 77.0884 cm^3
• 极化性: 29.34591 Å^3
• 极化表面积: 69.22 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 0.68
• LOG S: -1.8
• 极化表面积: 69.22 Å^2
• 可自由旋转的化学键: 4