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

• ChemBase编号: 831084
• 分子式: C23H31FN4OS
• 平均质量: 430.5818432
• 单一同位素质量: 430.22026085
• SMILES: n1c(nccc1C1CN(Cc2cc(c(cc2)F)OC)CCC1)SCCN1CCCC1
• Canonical SMILES: COc1cc(ccc1F)CN1CCCC(C1)c1ccnc(n1)SCCN1CCCC1
• InChI: InChI=1S/C23H31FN4OS/c1-29-22-15-18(6-7-20(22)24)16-28-12-4-5-19(17-28)21-8-9-25-23(26-21)30-14-13-27-10-2-3-11-27/h6-9,15,19H,2-5,10-14,16-17H2,1H3
• InChIKey: GVROKSVHOWTVQR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{1-[(4-fluoro-3-methoxyphenyl)methyl]piperidin-3-yl}-2-{[2-(pyrrolidin-1-yl)ethyl]sulfanyl}pyrimidine
• IUPAC传统名: 4-{1-[(4-fluoro-3-methoxyphenyl)methyl]piperidin-3-yl}-2-{[2-(pyrrolidin-1-yl)ethyl]sulfanyl}pyrimidine
• 别名: 4-[1-(4-fluoro-3-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): -0.89505744
• LogD (pH = 7.4): 2.5391588
• Log P: 4.0049024
• 摩尔折射率: 122.6465 cm^3
• 极化性: 46.990612 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: 4.1
• LOG S: -4.18
• 极化表面积: 41.49 Å^2
• 可自由旋转的化学键: 7