3,5-dichloro-4-{[4-(pyridin-3-ylmethoxy)piperidin-1-yl]methyl}pyridine

• ChemBase编号: 613436
• 分子式: C17H19Cl2N3O
• 平均质量: 352.25826
• 单一同位素质量: 351.0905176
• SMILES: c1(CN2CCC(CC2)OCc2cnccc2)c(Cl)cncc1Cl
• Canonical SMILES: Clc1cncc(c1CN1CCC(CC1)OCc1cccnc1)Cl
• InChI: InChI=1S/C17H19Cl2N3O/c18-16-9-21-10-17(19)15(16)11-22-6-3-14(4-7-22)23-12-13-2-1-5-20-8-13/h1-2,5,8-10,14H,3-4,6-7,11-12H2
• InChIKey: STJFKLFKZXMHDD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3,5-dichloro-4-{[4-(pyridin-3-ylmethoxy)piperidin-1-yl]methyl}pyridine
• IUPAC传统名: 3,5-dichloro-4-{[4-(pyridin-3-ylmethoxy)piperidin-1-yl]methyl}pyridine
• 别名: 3,5-dichloro-4-{[4-(3-pyridinylmethoxy)-1-piperidinyl]methyl}pyridine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.0625962
• LogD (pH = 7.4): 2.287544
• Log P: 2.3730464
• 摩尔折射率: 92.9846 cm^3
• 极化性: 36.28859 Å^3
• 极化表面积: 38.25 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: 0
• Log P: 2.7
• LOG S: -1.77
• 极化表面积: 38.25 Å^2
• 可自由旋转的化学键: 5