(3R,4R)-4-(azepan-1-yl)-1-{[2-(ethylsulfanyl)pyrimidin-5-yl]methyl}piperidin-3-ol

• ChemBase编号: 336376
• 分子式: C18H30N4OS
• 平均质量: 350.522
• 单一同位素质量: 350.2140326
• SMILES: [C@@H]1([C@@H](CN(Cc2cnc(nc2)SCC)CC1)O)N1CCCCCC1
• Canonical SMILES: CCSc1ncc(cn1)CN1CC[C@H]([C@@H](C1)O)N1CCCCCC1
• InChI: InChI=1S/C18H30N4OS/c1-2-24-18-19-11-15(12-20-18)13-21-10-7-16(17(23)14-21)22-8-5-3-4-6-9-22/h11-12,16-17,23H,2-10,13-14H2,1H3/t16-,17-/m1/s1
• InChIKey: AZYSPGWEQPMZNZ-IAGOWNOFSA-N

名称和登记号

名称

• IUPAC标准名: (3R,4R)-4-(azepan-1-yl)-1-{[2-(ethylsulfanyl)pyrimidin-5-yl]methyl}piperidin-3-ol
• IUPAC传统名: (3R,4R)-4-(azepan-1-yl)-1-{[2-(ethylsulfanyl)pyrimidin-5-yl]methyl}piperidin-3-ol
• 别名: (3R*,4R*)-4-(1-azepanyl)-1-{[2-(ethylthio)-5-pyrimidinyl]methyl}-3-piperidinol

理论计算性质

JChem

• Acid pKa: 14.22429
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.4786489
• LogD (pH = 7.4): -0.5902775
• Log P: 2.1826117
• 摩尔折射率: 102.0589 cm^3
• 极化性: 39.608913 Å^3
• 极化表面积: 52.49 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.6
• LOG S: -2.04
• 极化表面积: 52.49 Å^2
• 可自由旋转的化学键: 4