1-{1-[(2-chloro-6-fluoro-3-methoxyphenyl)methyl]piperidin-4-yl}piperidin-4-ol

• ChemBase编号: 471442
• 分子式: C18H26ClFN2O2
• 平均质量: 356.8626432
• 单一同位素质量: 356.16668398
• SMILES: c1(c(c(ccc1F)OC)Cl)CN1CCC(N2CCC(CC2)O)CC1
• Canonical SMILES: COc1ccc(c(c1Cl)CN1CCC(CC1)N1CCC(CC1)O)F
• InChI: InChI=1S/C18H26ClFN2O2/c1-24-17-3-2-16(20)15(18(17)19)12-21-8-4-13(5-9-21)22-10-6-14(23)7-11-22/h2-3,13-14,23H,4-12H2,1H3
• InChIKey: KHCFWIYEMCAKPW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{1-[(2-chloro-6-fluoro-3-methoxyphenyl)methyl]piperidin-4-yl}piperidin-4-ol
• IUPAC传统名: 1-{1-[(2-chloro-6-fluoro-3-methoxyphenyl)methyl]piperidin-4-yl}piperidin-4-ol
• 别名: 1'-(2-chloro-6-fluoro-3-methoxybenzyl)-1,4'-bipiperidin-4-ol

理论计算性质

JChem

• Acid pKa: 15.17926
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.759091
• LogD (pH = 7.4): -0.37626827
• Log P: 1.8485837
• 摩尔折射率: 95.2605 cm^3
• 极化性: 36.891212 Å^3
• 极化表面积: 35.94 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: 4
• 质子供体: 1
• Log P: 1.78
• LOG S: -2.32
• 极化表面积: 35.94 Å^2
• 可自由旋转的化学键: 4