{1-[2-(2-chloro-5-methylphenoxy)ethyl]piperidin-4-yl}(pyridin-3-yl)methanol

• ChemBase编号: 643482
• 分子式: C20H25ClN2O2
• 平均质量: 360.8777
• 单一同位素质量: 360.16045573
• SMILES: N1(CCC(C(c2cnccc2)O)CC1)CCOc1c(ccc(c1)C)Cl
• Canonical SMILES: Cc1ccc(c(c1)OCCN1CCC(CC1)C(c1cccnc1)O)Cl
• InChI: InChI=1S/C20H25ClN2O2/c1-15-4-5-18(21)19(13-15)25-12-11-23-9-6-16(7-10-23)20(24)17-3-2-8-22-14-17/h2-5,8,13-14,16,20,24H,6-7,9-12H2,1H3
• InChIKey: JLBNXAZBXVYERE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {1-[2-(2-chloro-5-methylphenoxy)ethyl]piperidin-4-yl}(pyridin-3-yl)methanol
• IUPAC传统名: {1-[2-(2-chloro-5-methylphenoxy)ethyl]piperidin-4-yl}(pyridin-3-yl)methanol
• 别名: {1-[2-(2-chloro-5-methylphenoxy)ethyl]piperidin-4-yl}(pyridin-3-yl)methanol

理论计算性质

JChem

• Acid pKa: 13.983987
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.0462617
• LogD (pH = 7.4): 2.7963755
• Log P: 3.2969131
• 摩尔折射率: 101.0545 cm^3
• 极化性: 39.487717 Å^3
• 极化表面积: 45.59 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 3.2
• LOG S: -2.25
• 极化表面积: 45.59 Å^2
• 可自由旋转的化学键: 6