(1-{[2-(methylsulfanyl)pyrimidin-5-yl]methyl}-4-(oxan-2-ylmethyl)piperidin-4-yl)methanol

• ChemBase编号: 709781
• 分子式: C18H29N3O2S
• 平均质量: 351.50676
• 单一同位素质量: 351.19804818
• SMILES: c1(ncc(CN2CCC(CC3OCCCC3)(CC2)CO)cn1)SC
• Canonical SMILES: OCC1(CCN(CC1)Cc1cnc(nc1)SC)CC1CCCCO1
• InChI: InChI=1S/C18H29N3O2S/c1-24-17-19-11-15(12-20-17)13-21-7-5-18(14-22,6-8-21)10-16-4-2-3-9-23-16/h11-12,16,22H,2-10,13-14H2,1H3
• InChIKey: IQVVGJZHGCDIBJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: (1-{[2-(methylsulfanyl)pyrimidin-5-yl]methyl}-4-(oxan-2-ylmethyl)piperidin-4-yl)methanol
• IUPAC传统名: (1-{[2-(methylsulfanyl)pyrimidin-5-yl]methyl}-4-(oxan-2-ylmethyl)piperidin-4-yl)methanol
• 别名: [1-{[2-(methylthio)-5-pyrimidinyl]methyl}-4-(tetrahydro-2H-pyran-2-ylmethyl)-4-piperidinyl]methanol

理论计算性质

JChem

• Acid pKa: 15.101298
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.13337061
• LogD (pH = 7.4): 1.7212936
• Log P: 2.0159464
• 摩尔折射率: 100.0034 cm^3
• 极化性: 38.77454 Å^3
• 极化表面积: 58.48 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: 1
• Log P: 1.22
• LOG S: -3.01
• 极化表面积: 58.48 Å^2
• 可自由旋转的化学键: 5