[3-(cyclopropylmethyl)-1-(5-fluoro-2-methoxybenzoyl)piperidin-3-yl]methanol

• ChemBase编号: 712870
• 分子式: C18H24FNO3
• 平均质量: 321.3864632
• 单一同位素质量: 321.17402185
• SMILES: C(=O)(c1c(ccc(c1)F)OC)N1CC(CC2CC2)(CO)CCC1
• Canonical SMILES: OCC1(CCCN(C1)C(=O)c1cc(F)ccc1OC)CC1CC1
• InChI: InChI=1S/C18H24FNO3/c1-23-16-6-5-14(19)9-15(16)17(22)20-8-2-7-18(11-20,12-21)10-13-3-4-13/h5-6,9,13,21H,2-4,7-8,10-12H2,1H3
• InChIKey: JILVJMJKXJLLDW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [3-(cyclopropylmethyl)-1-(5-fluoro-2-methoxybenzoyl)piperidin-3-yl]methanol
• IUPAC传统名: [3-(cyclopropylmethyl)-1-(5-fluoro-2-methoxybenzoyl)piperidin-3-yl]methanol
• 别名: [3-(cyclopropylmethyl)-1-(5-fluoro-2-methoxybenzoyl)piperidin-3-yl]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): 2.281268
• LogD (pH = 7.4): 2.2812681
• Log P: 2.2812681
• 摩尔折射率: 86.3442 cm^3
• 极化性: 32.95349 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: 2.26
• LOG S: -3.47
• 极化表面积: 49.77 Å^2
• 可自由旋转的化学键: 5