{1-[(3,5-dichloropyridin-4-yl)methyl]-3-(2-methoxyethyl)piperidin-3-yl}methanol

• ChemBase编号: 335542
• 分子式: C15H22Cl2N2O2
• 平均质量: 333.25338
• 单一同位素质量: 332.10583331
• SMILES: c1(CN2CC(CO)(CCC2)CCOC)c(Cl)cncc1Cl
• Canonical SMILES: COCCC1(CO)CCCN(C1)Cc1c(Cl)cncc1Cl
• InChI: InChI=1S/C15H22Cl2N2O2/c1-21-6-4-15(11-20)3-2-5-19(10-15)9-12-13(16)7-18-8-14(12)17/h7-8,20H,2-6,9-11H2,1H3
• InChIKey: TYNQFJHPKUKASY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {1-[(3,5-dichloropyridin-4-yl)methyl]-3-(2-methoxyethyl)piperidin-3-yl}methanol
• IUPAC传统名: {1-[(3,5-dichloropyridin-4-yl)methyl]-3-(2-methoxyethyl)piperidin-3-yl}methanol
• 别名: [1-[(3,5-dichloro-4-pyridinyl)methyl]-3-(2-methoxyethyl)-3-piperidinyl]methanol

理论计算性质

JChem

• Acid pKa: 15.067295
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.5270015
• LogD (pH = 7.4): 1.7663445
• Log P: 1.8686447
• 摩尔折射率: 86.1207 cm^3
• 极化性: 33.76987 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: 1.79
• LOG S: -2.15
• 极化表面积: 45.59 Å^2
• 可自由旋转的化学键: 6