[3-(cyclopropylmethyl)-1-[1-(2-fluorophenyl)cyclopropanecarbonyl]piperidin-3-yl]methanol

• ChemBase编号: 408395
• 分子式: C20H26FNO2
• 平均质量: 331.4243432
• 单一同位素质量: 331.1947573
• SMILES: C1(C(=O)N2CC(CC3CC3)(CO)CCC2)(CC1)c1c(F)cccc1
• Canonical SMILES: OCC1(CCCN(C1)C(=O)C1(CC1)c1ccccc1F)CC1CC1
• InChI: InChI=1S/C20H26FNO2/c21-17-5-2-1-4-16(17)20(9-10-20)18(24)22-11-3-8-19(13-22,14-23)12-15-6-7-15/h1-2,4-5,15,23H,3,6-14H2
• InChIKey: XPOIIEGIQPYZPU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [3-(cyclopropylmethyl)-1-[1-(2-fluorophenyl)cyclopropanecarbonyl]piperidin-3-yl]methanol
• IUPAC传统名: [3-(cyclopropylmethyl)-1-[1-(2-fluorophenyl)cyclopropanecarbonyl]piperidin-3-yl]methanol
• 别名: (3-(cyclopropylmethyl)-1-{[1-(2-fluorophenyl)cyclopropyl]carbonyl}-3-piperidinyl)methanol

理论计算性质

JChem

• Acid pKa: 15.069978
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 3.0543792
• LogD (pH = 7.4): 3.0543795
• Log P: 3.0543795
• 摩尔折射率: 91.2057 cm^3
• 极化性: 35.409477 Å^3
• 极化表面积: 40.54 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: 2
• 质子供体: 1
• Log P: 2.99
• LOG S: -4.17
• 极化表面积: 40.54 Å^2
• 可自由旋转的化学键: 5