1-[(3-chloro-5-fluoro-4-methoxyphenyl)methyl]-3-(pyrrolidin-1-ylmethyl)piperidin-3-ol

• ChemBase编号: 383838
• 分子式: C18H26ClFN2O2
• 平均质量: 356.8626432
• 单一同位素质量: 356.16668398
• SMILES: c1(c(cc(cc1Cl)CN1CC(CN2CCCC2)(O)CCC1)F)OC
• Canonical SMILES: COc1c(F)cc(cc1Cl)CN1CCCC(C1)(O)CN1CCCC1
• InChI: InChI=1S/C18H26ClFN2O2/c1-24-17-15(19)9-14(10-16(17)20)11-22-8-4-5-18(23,13-22)12-21-6-2-3-7-21/h9-10,23H,2-8,11-13H2,1H3
• InChIKey: YAWGEZSNMDIBEH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(3-chloro-5-fluoro-4-methoxyphenyl)methyl]-3-(pyrrolidin-1-ylmethyl)piperidin-3-ol
• IUPAC传统名: 1-[(3-chloro-5-fluoro-4-methoxyphenyl)methyl]-3-(pyrrolidin-1-ylmethyl)piperidin-3-ol
• 别名: 1-(3-chloro-5-fluoro-4-methoxybenzyl)-3-(pyrrolidin-1-ylmethyl)piperidin-3-ol

理论计算性质

JChem

• Acid pKa: 14.041057
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.2195292
• LogD (pH = 7.4): 0.110805616
• Log P: 2.627391
• 摩尔折射率: 95.0383 cm^3
• 极化性: 36.887856 Å^3
• 极化表面积: 35.94 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: 4
• 质子供体: 1
• Log P: 2.46
• LOG S: -2.9
• 极化表面积: 35.94 Å^2
• 可自由旋转的化学键: 5