6-{3-[4-(2-methoxyphenyl)piperazin-1-yl]piperidin-1-yl}pyridine-2-carbonitrile

• ChemBase编号: 453563
• 分子式: C22H27N5O
• 平均质量: 377.48268
• 单一同位素质量: 377.22156051
• SMILES: N1(c2nc(C#N)ccc2)CC(N2CCN(c3c(OC)cccc3)CC2)CCC1
• Canonical SMILES: COc1ccccc1N1CCN(CC1)C1CCCN(C1)c1cccc(n1)C#N
• InChI: InChI=1S/C22H27N5O/c1-28-21-9-3-2-8-20(21)26-14-12-25(13-15-26)19-7-5-11-27(17-19)22-10-4-6-18(16-23)24-22/h2-4,6,8-10,19H,5,7,11-15,17H2,1H3
• InChIKey: LMDSIVQSESCKMK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-{3-[4-(2-methoxyphenyl)piperazin-1-yl]piperidin-1-yl}pyridine-2-carbonitrile
• IUPAC传统名: 6-{3-[4-(2-methoxyphenyl)piperazin-1-yl]piperidin-1-yl}pyridine-2-carbonitrile
• 别名: 6-{3-[4-(2-methoxyphenyl)-1-piperazinyl]-1-piperidinyl}-2-pyridinecarbonitrile

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 1.3677492
• LogD (pH = 7.4): 3.122292
• Log P: 3.7647989
• 摩尔折射率: 112.2349 cm^3
• 极化性: 42.304535 Å^3
• 极化表面积: 55.63 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: 2.8
• LOG S: -3.6
• 极化表面积: 55.63 Å^2
• 可自由旋转的化学键: 4