3-{[4-(pyridin-3-ylmethoxy)piperidin-1-yl]methyl}benzonitrile

• ChemBase编号: 765234
• 分子式: C19H21N3O
• 平均质量: 307.38954
• 单一同位素质量: 307.16846231
• SMILES: N#Cc1cc(CN2CCC(CC2)OCc2cnccc2)ccc1
• Canonical SMILES: N#Cc1cccc(c1)CN1CCC(CC1)OCc1cccnc1
• InChI: InChI=1S/C19H21N3O/c20-12-16-3-1-4-17(11-16)14-22-9-6-19(7-10-22)23-15-18-5-2-8-21-13-18/h1-5,8,11,13,19H,6-7,9-10,14-15H2
• InChIKey: HWJJRWMONFDPDV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{[4-(pyridin-3-ylmethoxy)piperidin-1-yl]methyl}benzonitrile
• IUPAC传统名: 3-{[4-(pyridin-3-ylmethoxy)piperidin-1-yl]methyl}benzonitrile
• 别名: 3-{[4-(pyridin-3-ylmethoxy)piperidin-1-yl]methyl}benzonitrile

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.49871367
• LogD (pH = 7.4): 1.3274956
• Log P: 2.2387257
• 摩尔折射率: 91.2535 cm^3
• 极化性: 35.237885 Å^3
• 极化表面积: 49.15 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: 1.93
• LOG S: -1.05
• 极化表面积: 49.15 Å^2
• 可自由旋转的化学键: 5