(3S,4R)-1-{[1-(2-methoxyethyl)piperidin-4-yl]methyl}-4-(3-methylthiophen-2-yl)piperidin-3-ol

• ChemBase编号: 468787
• 分子式: C19H32N2O2S
• 平均质量: 352.53458
• 单一同位素质量: 352.21844927
• SMILES: c1([C@H]2[C@@H](CN(CC2)CC2CCN(CC2)CCOC)O)c(ccs1)C
• Canonical SMILES: COCCN1CCC(CC1)CN1CC[C@H]([C@@H](C1)O)c1sccc1C
• InChI: InChI=1S/C19H32N2O2S/c1-15-6-12-24-19(15)17-5-9-21(14-18(17)22)13-16-3-7-20(8-4-16)10-11-23-2/h6,12,16-18,22H,3-5,7-11,13-14H2,1-2H3/t17-,18-/m1/s1
• InChIKey: FRIVDVZWERNREM-QZTJIDSGSA-N

名称和登记号

名称

• IUPAC标准名: (3S,4R)-1-{[1-(2-methoxyethyl)piperidin-4-yl]methyl}-4-(3-methylthiophen-2-yl)piperidin-3-ol
• IUPAC传统名: (3S,4R)-1-{[1-(2-methoxyethyl)piperidin-4-yl]methyl}-4-(3-methylthiophen-2-yl)piperidin-3-ol
• 别名: (3S*,4R*)-1-{[1-(2-methoxyethyl)piperidin-4-yl]methyl}-4-(3-methyl-2-thienyl)piperidin-3-ol

理论计算性质

JChem

• Acid pKa: 14.352632
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -4.060978
• LogD (pH = 7.4): -1.111264
• Log P: 2.331143
• 摩尔折射率: 101.3571 cm^3
• 极化性: 39.34362 Å^3
• 极化表面积: 35.94 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: 4
• 质子供体: 1
• Log P: 2.55
• LOG S: -2.94
• 极化表面积: 35.94 Å^2
• 可自由旋转的化学键: 6