4-[3-(2-hydroxyethyl)-4-(1-methylpiperidin-4-yl)piperazin-1-yl]-2-methoxypyridine-3-carbonitrile

• ChemBase编号: 389866
• 分子式: C19H29N5O2
• 平均质量: 359.46586
• 单一同位素质量: 359.23212519
• SMILES: c1(c(N2CC(N(CC2)C2CCN(CC2)C)CCO)ccnc1OC)C#N
• Canonical SMILES: OCCC1CN(CCN1C1CCN(CC1)C)c1ccnc(c1C#N)OC
• InChI: InChI=1S/C19H29N5O2/c1-22-8-4-15(5-9-22)24-11-10-23(14-16(24)6-12-25)18-3-7-21-19(26-2)17(18)13-20/h3,7,15-16,25H,4-6,8-12,14H2,1-2H3
• InChIKey: SGEPALPBEFQXMJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[3-(2-hydroxyethyl)-4-(1-methylpiperidin-4-yl)piperazin-1-yl]-2-methoxypyridine-3-carbonitrile
• IUPAC传统名: 4-[3-(2-hydroxyethyl)-4-(1-methylpiperidin-4-yl)piperazin-1-yl]-2-methoxypyridine-3-carbonitrile
• 别名: 4-[3-(2-hydroxyethyl)-4-(1-methyl-4-piperidinyl)-1-piperazinyl]-2-methoxynicotinonitrile

理论计算性质

JChem

• Acid pKa: 15.921725
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): -3.7099462
• LogD (pH = 7.4): -1.251912
• Log P: 0.4600502
• 摩尔折射率: 103.1571 cm^3
• 极化性: 39.24051 Å^3
• 极化表面积: 75.86 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: 6
• 质子供体: 1
• Log P: 1.69
• LOG S: -2.52
• 极化表面积: 75.86 Å^2
• 可自由旋转的化学键: 5