4-[(3-chloropyridin-4-yl)methyl]-2-(piperidin-1-ylmethyl)-1,4-oxazepane

• ChemBase编号: 843224
• 分子式: C17H26ClN3O
• 平均质量: 323.86084
• 单一同位素质量: 323.17644015
• SMILES: N1(Cc2c(Cl)cncc2)CC(OCCC1)CN1CCCCC1
• Canonical SMILES: Clc1cnccc1CN1CCCOC(C1)CN1CCCCC1
• InChI: InChI=1S/C17H26ClN3O/c18-17-11-19-6-5-15(17)12-21-9-4-10-22-16(14-21)13-20-7-2-1-3-8-20/h5-6,11,16H,1-4,7-10,12-14H2
• InChIKey: VYXZHYPWYUWFMC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(3-chloropyridin-4-yl)methyl]-2-(piperidin-1-ylmethyl)-1,4-oxazepane
• IUPAC传统名: 4-[(3-chloropyridin-4-yl)methyl]-2-(piperidin-1-ylmethyl)-1,4-oxazepane
• 别名: 4-[(3-chloropyridin-4-yl)methyl]-2-(piperidin-1-ylmethyl)-1,4-oxazepane

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -1.5837221
• LogD (pH = 7.4): 0.34655872
• Log P: 2.0712519
• 摩尔折射率: 91.0198 cm^3
• 极化性: 35.695198 Å^3
• 极化表面积: 28.6 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 3.08
• LOG S: -3.18
• 极化表面积: 28.6 Å^2
• 可自由旋转的化学键: 4