[(3S,5R)-1-[(5-methylthiophen-2-yl)methyl]-5-(pyrrolidin-1-ylmethyl)piperidin-3-yl]methanol

• ChemBase编号: 392266
• 分子式: C17H28N2OS
• 平均质量: 308.48202
• 单一同位素质量: 308.19223453
• SMILES: N1(Cc2sc(cc2)C)C[C@@H](CN2CCCC2)C[C@@H](C1)CO
• Canonical SMILES: OC[C@@H]1CN(C[C@H](C1)CN1CCCC1)Cc1ccc(s1)C
• InChI: InChI=1S/C17H28N2OS/c1-14-4-5-17(21-14)12-19-10-15(8-16(11-19)13-20)9-18-6-2-3-7-18/h4-5,15-16,20H,2-3,6-13H2,1H3/t15-,16+/m1/s1
• InChIKey: QUCAIOQGYMVFQI-CVEARBPZSA-N

名称和登记号

名称

• IUPAC标准名: [(3S,5R)-1-[(5-methylthiophen-2-yl)methyl]-5-(pyrrolidin-1-ylmethyl)piperidin-3-yl]methanol
• IUPAC传统名: [(3S,5R)-1-[(5-methylthiophen-2-yl)methyl]-5-(pyrrolidin-1-ylmethyl)piperidin-3-yl]methanol
• 别名: [(3S*,5R*)-1-[(5-methyl-2-thienyl)methyl]-5-(pyrrolidin-1-ylmethyl)piperidin-3-yl]methanol

理论计算性质

JChem

• Acid pKa: 15.430896
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -3.3349214
• LogD (pH = 7.4): -0.8725497
• Log P: 2.3779967
• 摩尔折射率: 90.5597 cm^3
• 极化性: 35.051086 Å^3
• 极化表面积: 26.71 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: 3
• 质子供体: 1
• Log P: 1.94
• LOG S: -2.94
• 极化表面积: 26.71 Å^2
• 可自由旋转的化学键: 5