[3-(cyclopropylmethyl)-1-(2,3-difluoro-4-methoxybenzoyl)piperidin-3-yl]methanol

• ChemBase编号: 450296
• 分子式: C18H23F2NO3
• 平均质量: 339.3769264
• 单一同位素质量: 339.16460004
• SMILES: c1(C(=O)N2CC(CC3CC3)(CO)CCC2)c(c(c(cc1)OC)F)F
• Canonical SMILES: OCC1(CCCN(C1)C(=O)c1ccc(c(c1F)F)OC)CC1CC1
• InChI: InChI=1S/C18H23F2NO3/c1-24-14-6-5-13(15(19)16(14)20)17(23)21-8-2-7-18(10-21,11-22)9-12-3-4-12/h5-6,12,22H,2-4,7-11H2,1H3
• InChIKey: ITILBMQGNYODEK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [3-(cyclopropylmethyl)-1-(2,3-difluoro-4-methoxybenzoyl)piperidin-3-yl]methanol
• IUPAC传统名: [3-(cyclopropylmethyl)-1-(2,3-difluoro-4-methoxybenzoyl)piperidin-3-yl]methanol
• 别名: [3-(cyclopropylmethyl)-1-(2,3-difluoro-4-methoxybenzoyl)-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): 2.42397
• LogD (pH = 7.4): 2.42397
• Log P: 2.42397
• 摩尔折射率: 86.5606 cm^3
• 极化性: 32.695858 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: 1.98
• LOG S: -3.37
• 极化表面积: 49.77 Å^2
• 可自由旋转的化学键: 5