(3S,4R)-1-[2-methyl-2-(morpholin-4-yl)propyl]-4-(3-methylthiophen-2-yl)piperidin-3-ol

• ChemBase编号: 845012
• 分子式: C18H30N2O2S
• 平均质量: 338.508
• 单一同位素质量: 338.20279921
• SMILES: c1([C@H]2[C@@H](CN(CC(N3CCOCC3)(C)C)CC2)O)c(ccs1)C
• Canonical SMILES: O[C@@H]1CN(CC[C@H]1c1sccc1C)CC(N1CCOCC1)(C)C
• InChI: InChI=1S/C18H30N2O2S/c1-14-5-11-23-17(14)15-4-6-19(12-16(15)21)13-18(2,3)20-7-9-22-10-8-20/h5,11,15-16,21H,4,6-10,12-13H2,1-3H3/t15-,16-/m1/s1
• InChIKey: HAVBPZUUHNBYLC-HZPDHXFCSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.352475
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.94403464
• LogD (pH = 7.4): 0.55650735
• Log P: 2.3880074
• 摩尔折射率: 96.1951 cm^3
• 极化性: 37.503044 Å^3
• 极化表面积: 35.94 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: 1
• Log P: 1.88
• LOG S: -2.27
• 极化表面积: 35.94 Å^2
• 可自由旋转的化学键: 4