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

• ChemBase编号: 380138
• 分子式: C24H34N4OS
• 平均质量: 426.61796
• 单一同位素质量: 426.24533273
• SMILES: n1c(nccc1C1CN(Cc2cc(c(cc2)OC)C)CCC1)SCCN1CCCC1
• Canonical SMILES: COc1ccc(cc1C)CN1CCCC(C1)c1ccnc(n1)SCCN1CCCC1
• InChI: InChI=1S/C24H34N4OS/c1-19-16-20(7-8-23(19)29-2)17-28-13-5-6-21(18-28)22-9-10-25-24(26-22)30-15-14-27-11-3-4-12-27/h7-10,16,21H,3-6,11-15,17-18H2,1-2H3
• InChIKey: MSGJFIQAIKQTMO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{1-[(4-methoxy-3-methylphenyl)methyl]piperidin-3-yl}-2-{[2-(pyrrolidin-1-yl)ethyl]sulfanyl}pyrimidine
• IUPAC传统名: 4-{1-[(4-methoxy-3-methylphenyl)methyl]piperidin-3-yl}-2-{[2-(pyrrolidin-1-yl)ethyl]sulfanyl}pyrimidine
• 别名: 4-[1-(4-methoxy-3-methylbenzyl)-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): -1.1332592
• LogD (pH = 7.4): 2.4007485
• Log P: 4.375622
• 摩尔折射率: 127.4713 cm^3
• 极化性: 49.11785 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: 4.52
• LOG S: -4.46
• 极化表面积: 41.49 Å^2
• 可自由旋转的化学键: 7