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

• ChemBase编号: 665501
• 分子式: C18H24FNO2
• 平均质量: 305.3870632
• 单一同位素质量: 305.17910723
• SMILES: N1(C(=O)c2cc(c(cc2)F)C)CC(CC2CC2)(CO)CCC1
• Canonical SMILES: OCC1(CCCN(C1)C(=O)c1ccc(c(c1)C)F)CC1CC1
• InChI: InChI=1S/C18H24FNO2/c1-13-9-15(5-6-16(13)19)17(22)20-8-2-7-18(11-20,12-21)10-14-3-4-14/h5-6,9,14,21H,2-4,7-8,10-12H2,1H3
• InChIKey: NBDNJFWLOFSQHH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [3-(cyclopropylmethyl)-1-(4-fluoro-3-methylbenzoyl)piperidin-3-yl]methanol
• IUPAC传统名: [3-(cyclopropylmethyl)-1-(4-fluoro-3-methylbenzoyl)piperidin-3-yl]methanol
• 别名: [3-(cyclopropylmethyl)-1-(4-fluoro-3-methylbenzoyl)piperidin-3-yl]methanol

理论计算性质

JChem

• Acid pKa: 15.0699625
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 2.9523604
• LogD (pH = 7.4): 2.9523606
• Log P: 2.9523606
• 摩尔折射率: 84.9222 cm^3
• 极化性: 32.17252 Å^3
• 极化表面积: 40.54 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: 2
• 质子供体: 1
• Log P: 2.34
• LOG S: -3.43
• 极化表面积: 40.54 Å^2
• 可自由旋转的化学键: 4