2-[({1-[(4-chloro-3-fluorophenyl)methyl]piperidin-4-yl}oxy)methyl]pyridine

• ChemBase编号: 629832
• 分子式: C18H20ClFN2O
• 平均质量: 334.8156032
• 单一同位素质量: 334.12481917
• SMILES: N1(Cc2cc(c(cc2)Cl)F)CCC(CC1)OCc1ncccc1
• Canonical SMILES: Clc1ccc(cc1F)CN1CCC(CC1)OCc1ccccn1
• InChI: InChI=1S/C18H20ClFN2O/c19-17-5-4-14(11-18(17)20)12-22-9-6-16(7-10-22)23-13-15-3-1-2-8-21-15/h1-5,8,11,16H,6-7,9-10,12-13H2
• InChIKey: ATVAJIZAUZRYAV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[({1-[(4-chloro-3-fluorophenyl)methyl]piperidin-4-yl}oxy)methyl]pyridine
• IUPAC传统名: 2-[({1-[(4-chloro-3-fluorophenyl)methyl]piperidin-4-yl}oxy)methyl]pyridine
• 别名: 2-({[1-(4-chloro-3-fluorobenzyl)piperidin-4-yl]oxy}methyl)pyridine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.4072299
• LogD (pH = 7.4): 2.9573405
• Log P: 3.2108479
• 摩尔折射率: 90.0309 cm^3
• 极化性: 34.949223 Å^3
• 极化表面积: 25.36 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: 0
• Log P: 3.25
• LOG S: -2.11
• 极化表面积: 25.36 Å^2
• 可自由旋转的化学键: 5