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

• ChemBase编号: 544667
• 分子式: C25H36N4O2S
• 平均质量: 456.64394
• 单一同位素质量: 456.25589741
• SMILES: n1c(nccc1C1CN(Cc2cc(c(cc2)OC)OCC)CCC1)SCCN1CCCC1
• Canonical SMILES: CCOc1cc(ccc1OC)CN1CCCC(C1)c1ccnc(n1)SCCN1CCCC1
• InChI: InChI=1S/C25H36N4O2S/c1-3-31-24-17-20(8-9-23(24)30-2)18-29-14-6-7-21(19-29)22-10-11-26-25(27-22)32-16-15-28-12-4-5-13-28/h8-11,17,21H,3-7,12-16,18-19H2,1-2H3
• InChIKey: LPEKYNSTAIVZIT-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): -1.0979781
• LogD (pH = 7.4): 2.407724
• Log P: 4.061337
• 摩尔折射率: 133.6419 cm^3
• 极化性: 51.70371 Å^3
• 极化表面积: 50.72 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 4.28
• LOG S: -4.28
• 极化表面积: 50.72 Å^2
• 可自由旋转的化学键: 7