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

• ChemBase编号: 416565
• 分子式: C24H34N4OS
• 平均质量: 426.61796
• 单一同位素质量: 426.24533273
• SMILES: n1c(nccc1C1CN(Cc2ccc(cc2)OCC)CCC1)SCCN1CCCC1
• Canonical SMILES: CCOc1ccc(cc1)CN1CCCC(C1)c1ccnc(n1)SCCN1CCCC1
• InChI: InChI=1S/C24H34N4OS/c1-2-29-22-9-7-20(8-10-22)18-28-15-5-6-21(19-28)23-11-12-25-24(26-23)30-17-16-27-13-3-4-14-27/h7-12,21H,2-6,13-19H2,1H3
• InChIKey: KKUDQGXCWDKION-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{1-[(4-ethoxyphenyl)methyl]piperidin-3-yl}-2-{[2-(pyrrolidin-1-yl)ethyl]sulfanyl}pyrimidine
• IUPAC传统名: 4-{1-[(4-ethoxyphenyl)methyl]piperidin-3-yl}-2-{[2-(pyrrolidin-1-yl)ethyl]sulfanyl}pyrimidine
• 别名: 4-[1-(4-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): -1.1759218
• LogD (pH = 7.4): 2.3580463
• Log P: 4.2190084
• 摩尔折射率: 127.1787 cm^3
• 极化性: 49.195297 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: -4.38
• 极化表面积: 41.49 Å^2
• 可自由旋转的化学键: 7