[3-(cyclopropylmethyl)-1-(2-methoxy-6-methylbenzoyl)piperidin-3-yl]methanol

• ChemBase编号: 649972
• 分子式: C19H27NO3
• 平均质量: 317.42258
• 单一同位素质量: 317.19909373
• SMILES: C(=O)(c1c(OC)cccc1C)N1CC(CC2CC2)(CO)CCC1
• Canonical SMILES: COc1cccc(c1C(=O)N1CCCC(C1)(CO)CC1CC1)C
• InChI: InChI=1S/C19H27NO3/c1-14-5-3-6-16(23-2)17(14)18(22)20-10-4-9-19(12-20,13-21)11-15-7-8-15/h3,5-6,15,21H,4,7-13H2,1-2H3
• InChIKey: OCTOHMOXCUVTBY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [3-(cyclopropylmethyl)-1-(2-methoxy-6-methylbenzoyl)piperidin-3-yl]methanol
• IUPAC传统名: [3-(cyclopropylmethyl)-1-(2-methoxy-6-methylbenzoyl)piperidin-3-yl]methanol
• 别名: [3-(cyclopropylmethyl)-1-(2-methoxy-6-methylbenzoyl)-3-piperidinyl]methanol

理论计算性质

JChem

• Acid pKa: 15.0699625
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.6519873
• LogD (pH = 7.4): 2.6519876
• Log P: 2.6519876
• 摩尔折射率: 91.169 cm^3
• 极化性: 35.022427 Å^3
• 极化表面积: 49.77 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: 2.4
• LOG S: -3.56
• 极化表面积: 49.77 Å^2
• 可自由旋转的化学键: 5