4-{1-[(2-cyclohexylpyrimidin-5-yl)methyl]piperidin-4-yl}thiomorpholine

• ChemBase编号: 630785
• 分子式: C20H32N4S
• 平均质量: 360.55988
• 单一同位素质量: 360.23476804
• SMILES: c1(ncc(CN2CCC(N3CCSCC3)CC2)cn1)C1CCCCC1
• Canonical SMILES: C1CCC(CC1)c1ncc(cn1)CN1CCC(CC1)N1CCSCC1
• InChI: InChI=1S/C20H32N4S/c1-2-4-18(5-3-1)20-21-14-17(15-22-20)16-23-8-6-19(7-9-23)24-10-12-25-13-11-24/h14-15,18-19H,1-13,16H2
• InChIKey: CWELSYICGZCTPS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{1-[(2-cyclohexylpyrimidin-5-yl)methyl]piperidin-4-yl}thiomorpholine
• IUPAC传统名: 4-{1-[(2-cyclohexylpyrimidin-5-yl)methyl]piperidin-4-yl}thiomorpholine
• 别名: 4-{1-[(2-cyclohexylpyrimidin-5-yl)methyl]piperidin-4-yl}thiomorpholine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -1.1929047
• LogD (pH = 7.4): 0.957359
• Log P: 2.8083348
• 摩尔折射率: 107.9028 cm^3
• 极化性: 41.862453 Å^3
• 极化表面积: 32.26 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.47
• LOG S: -2.93
• 极化表面积: 32.26 Å^2
• 可自由旋转的化学键: 4