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

• ChemBase编号: 579285
• 分子式: C23H29F3N4S
• 平均质量: 450.5633696
• 单一同位素质量: 450.20650261
• SMILES: C(c1cc(CN2CC(c3nc(ncc3)SCCN3CCCC3)CCC2)ccc1)(F)(F)F
• Canonical SMILES: FC(c1cccc(c1)CN1CCCC(C1)c1ccnc(n1)SCCN1CCCC1)(F)F
• InChI: InChI=1S/C23H29F3N4S/c24-23(25,26)20-7-3-5-18(15-20)16-30-12-4-6-19(17-30)21-8-9-27-22(28-21)31-14-13-29-10-1-2-11-29/h3,5,7-9,15,19H,1-2,4,6,10-14,16-17H2
• InChIKey: TYJJNNRNIYZEHM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.06493153
• LogD (pH = 7.4): 3.47357
• Log P: 4.8977203
• 摩尔折射率: 121.9406 cm^3
• 极化性: 45.76564 Å^3
• 极化表面积: 32.26 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: 4
• 质子供体: 0
• Log P: 4.98
• LOG S: -5.47
• 极化表面积: 32.26 Å^2
• 可自由旋转的化学键: 7