2-{[2-(pyrrolidin-1-yl)ethyl]sulfanyl}-4-{1-[(2,3,6-trifluorophenyl)methyl]piperidin-3-yl}pyrimidine

• ChemBase编号: 344824
• 分子式: C22H27F3N4S
• 平均质量: 436.5367896
• 单一同位素质量: 436.19085254
• SMILES: c1(c(c(ccc1F)F)F)CN1CC(c2nc(ncc2)SCCN2CCCC2)CCC1
• Canonical SMILES: Fc1ccc(c(c1CN1CCCC(C1)c1ccnc(n1)SCCN1CCCC1)F)F
• InChI: InChI=1S/C22H27F3N4S/c23-18-5-6-19(24)21(25)17(18)15-29-11-3-4-16(14-29)20-7-8-26-22(27-20)30-13-12-28-9-1-2-10-28/h5-8,16H,1-4,9-15H2
• InChIKey: WIHMRTKSWMRIIY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{[2-(pyrrolidin-1-yl)ethyl]sulfanyl}-4-{1-[(2,3,6-trifluorophenyl)methyl]piperidin-3-yl}pyrimidine
• IUPAC传统名: 2-{[2-(pyrrolidin-1-yl)ethyl]sulfanyl}-4-{1-[(2,3,6-trifluorophenyl)methyl]piperidin-3-yl}pyrimidine
• 别名: 2-{[2-(1-pyrrolidinyl)ethyl]thio}-4-[1-(2,3,6-trifluorobenzyl)-3-piperidinyl]pyrimidine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.6433208
• LogD (pH = 7.4): 3.3474574
• Log P: 4.4479775
• 摩尔折射率: 116.6161 cm^3
• 极化性: 43.841064 Å^3
• 极化表面积: 32.26 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 4.46
• LOG S: -4.75
• 极化表面积: 32.26 Å^2
• 可自由旋转的化学键: 7