2-(methylsulfanyl)-5-({4-[2-(piperidine-1-carbonyl)phenoxy]piperidin-1-yl}methyl)pyrimidine

• ChemBase编号: 566903
• 分子式: C23H30N4O2S
• 平均质量: 426.5749
• 单一同位素质量: 426.20894722
• SMILES: C(=O)(c1c(OC2CCN(Cc3cnc(nc3)SC)CC2)cccc1)N1CCCCC1
• Canonical SMILES: CSc1ncc(cn1)CN1CCC(CC1)Oc1ccccc1C(=O)N1CCCCC1
• InChI: InChI=1S/C23H30N4O2S/c1-30-23-24-15-18(16-25-23)17-26-13-9-19(10-14-26)29-21-8-4-3-7-20(21)22(28)27-11-5-2-6-12-27/h3-4,7-8,15-16,19H,2,5-6,9-14,17H2,1H3
• InChIKey: ZNBPMIWDWCMUAW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(methylsulfanyl)-5-({4-[2-(piperidine-1-carbonyl)phenoxy]piperidin-1-yl}methyl)pyrimidine
• IUPAC传统名: 2-(methylsulfanyl)-5-({4-[2-(piperidine-1-carbonyl)phenoxy]piperidin-1-yl}methyl)pyrimidine
• 别名: 2-(methylthio)-5-({4-[2-(1-piperidinylcarbonyl)phenoxy]-1-piperidinyl}methyl)pyrimidine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.665081
• LogD (pH = 7.4): 2.974268
• Log P: 3.098705
• 摩尔折射率: 122.9679 cm^3
• 极化性: 46.882908 Å^3
• 极化表面积: 58.56 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 2.61
• LOG S: -4.31
• 极化表面积: 58.56 Å^2
• 可自由旋转的化学键: 5