2-{4-[(5-chloro-2,3-dimethoxyphenyl)methyl]piperazin-1-yl}pyridine-3-carbonitrile

• ChemBase编号: 550057
• 分子式: C19H21ClN4O2
• 平均质量: 372.84864
• 单一同位素质量: 372.13530361
• SMILES: c1(c(c(cc(c1)Cl)OC)OC)CN1CCN(c2c(C#N)cccn2)CC1
• Canonical SMILES: COc1c(CN2CCN(CC2)c2ncccc2C#N)cc(cc1OC)Cl
• InChI: InChI=1S/C19H21ClN4O2/c1-25-17-11-16(20)10-15(18(17)26-2)13-23-6-8-24(9-7-23)19-14(12-21)4-3-5-22-19/h3-5,10-11H,6-9,13H2,1-2H3
• InChIKey: XHPGELOLQUXQJS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{4-[(5-chloro-2,3-dimethoxyphenyl)methyl]piperazin-1-yl}pyridine-3-carbonitrile
• IUPAC传统名: 2-{4-[(5-chloro-2,3-dimethoxyphenyl)methyl]piperazin-1-yl}pyridine-3-carbonitrile
• 别名: 2-[4-(5-chloro-2,3-dimethoxybenzyl)piperazin-1-yl]nicotinonitrile

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 2.554004
• LogD (pH = 7.4): 3.1574404
• Log P: 3.174466
• 摩尔折射率: 102.7587 cm^3
• 极化性: 38.911053 Å^3
• 极化表面积: 61.62 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: 5
• 质子供体: 0
• Log P: 2.44
• LOG S: -3.26
• 极化表面积: 61.62 Å^2
• 可自由旋转的化学键: 5