[(3R,5R)-1-(5-methylthiophene-3-carbonyl)-5-(pyrrolidin-1-ylmethyl)piperidin-3-yl]methanol

• ChemBase编号: 421039
• 分子式: C17H26N2O2S
• 平均质量: 322.46554
• 单一同位素质量: 322.17149908
• SMILES: c1(C(=O)N2C[C@@H](CN3CCCC3)C[C@H](C2)CO)cc(sc1)C
• Canonical SMILES: OC[C@@H]1C[C@H](CN2CCCC2)CN(C1)C(=O)c1csc(c1)C
• InChI: InChI=1S/C17H26N2O2S/c1-13-6-16(12-22-13)17(21)19-9-14(7-15(10-19)11-20)8-18-4-2-3-5-18/h6,12,14-15,20H,2-5,7-11H2,1H3/t14-,15-/m1/s1
• InChIKey: MKOGTLCJGXMHMP-HUUCEWRRSA-N

名称和登记号

名称

• IUPAC标准名: [(3R,5R)-1-(5-methylthiophene-3-carbonyl)-5-(pyrrolidin-1-ylmethyl)piperidin-3-yl]methanol
• IUPAC传统名: [(3R,5R)-1-(5-methylthiophene-3-carbonyl)-5-(pyrrolidin-1-ylmethyl)piperidin-3-yl]methanol
• 别名: [(3R*,5R*)-1-[(5-methyl-3-thienyl)carbonyl]-5-(pyrrolidin-1-ylmethyl)piperidin-3-yl]methanol

理论计算性质

JChem

• Acid pKa: 15.43006
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -1.7841003
• LogD (pH = 7.4): -0.502429
• Log P: 1.6021531
• 摩尔折射率: 91.1047 cm^3
• 极化性: 34.54153 Å^3
• 极化表面积: 43.78 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: 3
• 质子供体: 1
• Log P: 1.06
• LOG S: -3.18
• 极化表面积: 43.78 Å^2
• 可自由旋转的化学键: 4