4-{1-[(2-methoxyphenyl)methyl]piperidin-3-yl}-2-{[2-(pyrrolidin-1-yl)ethyl]sulfanyl}pyrimidine

• ChemBase编号: 338203
• 分子式: C23H32N4OS
• 平均质量: 412.59138
• 单一同位素质量: 412.22968266
• SMILES: n1c(nccc1C1CN(Cc2c(OC)cccc2)CCC1)SCCN1CCCC1
• Canonical SMILES: COc1ccccc1CN1CCCC(C1)c1ccnc(n1)SCCN1CCCC1
• InChI: InChI=1S/C23H32N4OS/c1-28-22-9-3-2-7-20(22)18-27-14-6-8-19(17-27)21-10-11-24-23(25-21)29-16-15-26-12-4-5-13-26/h2-3,7,9-11,19H,4-6,8,12-18H2,1H3
• InChIKey: KEQJSVXGOSHMCG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{1-[(2-methoxyphenyl)methyl]piperidin-3-yl}-2-{[2-(pyrrolidin-1-yl)ethyl]sulfanyl}pyrimidine
• IUPAC传统名: 4-{1-[(2-methoxyphenyl)methyl]piperidin-3-yl}-2-{[2-(pyrrolidin-1-yl)ethyl]sulfanyl}pyrimidine
• 别名: 4-[1-(2-methoxybenzyl)-3-piperidinyl]-2-{[2-(1-pyrrolidinyl)ethyl]thio}pyrimidine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -1.417246
• LogD (pH = 7.4): 2.107586
• Log P: 3.8622005
• 摩尔折射率: 122.4301 cm^3
• 极化性: 47.351357 Å^3
• 极化表面积: 41.49 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 4.02
• LOG S: -3.84
• 极化表面积: 41.49 Å^2
• 可自由旋转的化学键: 7