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

• ChemBase编号: 691975
• 分子式: C19H27NO3
• 平均质量: 317.42258
• 单一同位素质量: 317.19909373
• SMILES: N1(C(=O)c2cc(c(cc2)C)OC)CC(CC2CC2)(CO)CCC1
• Canonical SMILES: OCC1(CCCN(C1)C(=O)c1ccc(c(c1)OC)C)CC1CC1
• InChI: InChI=1S/C19H27NO3/c1-14-4-7-16(10-17(14)23-2)18(22)20-9-3-8-19(12-20,13-21)11-15-5-6-15/h4,7,10,15,21H,3,5-6,8-9,11-13H2,1-2H3
• InChIKey: STIBFUCUBCUULY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [3-(cyclopropylmethyl)-1-(3-methoxy-4-methylbenzoyl)piperidin-3-yl]methanol
• IUPAC传统名: [3-(cyclopropylmethyl)-1-(3-methoxy-4-methylbenzoyl)piperidin-3-yl]methanol
• 别名: [3-(cyclopropylmethyl)-1-(3-methoxy-4-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: 35.02022 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: 2.69
• LOG S: -3.81
• 极化表面积: 49.77 Å^2
• 可自由旋转的化学键: 5