[3-(cyclopropylmethyl)-1-(4-methoxy-2-methylbenzoyl)piperidin-3-yl]methanol

• ChemBase编号: 377099
• 分子式: C19H27NO3
• 平均质量: 317.42258
• 单一同位素质量: 317.19909373
• SMILES: C(=O)(N1CC(CC2CC2)(CO)CCC1)c1c(cc(cc1)OC)C
• Canonical SMILES: OCC1(CCCN(C1)C(=O)c1ccc(cc1C)OC)CC1CC1
• InChI: InChI=1S/C19H27NO3/c1-14-10-16(23-2)6-7-17(14)18(22)20-9-3-8-19(12-20,13-21)11-15-4-5-15/h6-7,10,15,21H,3-5,8-9,11-13H2,1-2H3
• InChIKey: ATFDYKBQLXQNJB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [3-(cyclopropylmethyl)-1-(4-methoxy-2-methylbenzoyl)piperidin-3-yl]methanol
• IUPAC传统名: [3-(cyclopropylmethyl)-1-(4-methoxy-2-methylbenzoyl)piperidin-3-yl]methanol
• 别名: [3-(cyclopropylmethyl)-1-(4-methoxy-2-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): 2.651987
• LogD (pH = 7.4): 2.6519876
• Log P: 2.6519876
• 摩尔折射率: 91.169 cm^3
• 极化性: 35.019814 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: 2.65
• LOG S: -3.78
• 极化表面积: 49.77 Å^2
• 可自由旋转的化学键: 5