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

• ChemBase编号: 447556
• 分子式: C23H31FN4OS
• 平均质量: 430.5818432
• 单一同位素质量: 430.22026085
• SMILES: n1c(nccc1C1CN(Cc2c(cc(cc2)OC)F)CCC1)SCCN1CCCC1
• Canonical SMILES: COc1ccc(c(c1)F)CN1CCCC(C1)c1ccnc(n1)SCCN1CCCC1
• InChI: InChI=1S/C23H31FN4OS/c1-29-20-7-6-18(21(24)15-20)16-28-12-4-5-19(17-28)22-8-9-25-23(26-22)30-14-13-27-10-2-3-11-27/h6-9,15,19H,2-5,10-14,16-17H2,1H3
• InChIKey: KVEOUFPIOYVCDD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{1-[(2-fluoro-4-methoxyphenyl)methyl]piperidin-3-yl}-2-{[2-(pyrrolidin-1-yl)ethyl]sulfanyl}pyrimidine
• IUPAC传统名: 4-{1-[(2-fluoro-4-methoxyphenyl)methyl]piperidin-3-yl}-2-{[2-(pyrrolidin-1-yl)ethyl]sulfanyl}pyrimidine
• 别名: 4-[1-(2-fluoro-4-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): -0.69312835
• LogD (pH = 7.4): 2.655419
• Log P: 4.0049024
• 摩尔折射率: 122.6465 cm^3
• 极化性: 46.990078 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: 4.3
• LOG S: -3.93
• 极化表面积: 41.49 Å^2
• 可自由旋转的化学键: 7