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

• ChemBase编号: 443406
• 分子式: C24H34N4OS
• 平均质量: 426.61796
• 单一同位素质量: 426.24533273
• SMILES: n1c(nccc1C1CN(Cc2c(OCC)cccc2)CCC1)SCCN1CCCC1
• Canonical SMILES: CCOc1ccccc1CN1CCCC(C1)c1ccnc(n1)SCCN1CCCC1
• InChI: InChI=1S/C24H34N4OS/c1-2-29-23-10-4-3-8-21(23)19-28-15-7-9-20(18-28)22-11-12-25-24(26-22)30-17-16-27-13-5-6-14-27/h3-4,8,10-12,20H,2,5-7,9,13-19H2,1H3
• InChIKey: JAKSYSAYUARDAT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{1-[(2-ethoxyphenyl)methyl]piperidin-3-yl}-2-{[2-(pyrrolidin-1-yl)ethyl]sulfanyl}pyrimidine
• IUPAC传统名: 4-{1-[(2-ethoxyphenyl)methyl]piperidin-3-yl}-2-{[2-(pyrrolidin-1-yl)ethyl]sulfanyl}pyrimidine
• 别名: 4-[1-(2-ethoxybenzyl)-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): -1.0298706
• LogD (pH = 7.4): 2.491093
• Log P: 4.2190084
• 摩尔折射率: 127.1787 cm^3
• 极化性: 49.195545 Å^3
• 极化表面积: 41.49 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 4.55
• LOG S: -4.25
• 极化表面积: 41.49 Å^2
• 可自由旋转的化学键: 7