1-(1-{[4-(pyrrolidin-1-ylmethyl)thiophen-2-yl]methyl}piperidin-4-yl)piperidin-4-ol

• ChemBase编号: 655782
• 分子式: C20H33N3OS
• 平均质量: 363.56052
• 单一同位素质量: 363.23443369
• SMILES: c1(cc(sc1)CN1CCC(N2CCC(CC2)O)CC1)CN1CCCC1
• Canonical SMILES: OC1CCN(CC1)C1CCN(CC1)Cc1scc(c1)CN1CCCC1
• InChI: InChI=1S/C20H33N3OS/c24-19-5-11-23(12-6-19)18-3-9-22(10-4-18)15-20-13-17(16-25-20)14-21-7-1-2-8-21/h13,16,18-19,24H,1-12,14-15H2
• InChIKey: FETKKGXYTYNMOD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(1-{[4-(pyrrolidin-1-ylmethyl)thiophen-2-yl]methyl}piperidin-4-yl)piperidin-4-ol
• IUPAC传统名: 1-(1-{[4-(pyrrolidin-1-ylmethyl)thiophen-2-yl]methyl}piperidin-4-yl)piperidin-4-ol
• 别名: 1'-{[4-(1-pyrrolidinylmethyl)-2-thienyl]methyl}-1,4'-bipiperidin-4-ol

理论计算性质

JChem

• Acid pKa: 15.17926
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -6.038556
• LogD (pH = 7.4): -2.2152236
• Log P: 1.519584
• 摩尔折射率: 106.7497 cm^3
• 极化性: 41.452404 Å^3
• 极化表面积: 29.95 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: 4
• 质子供体: 1
• Log P: 1.15
• LOG S: -1.82
• 极化表面积: 29.95 Å^2
• 可自由旋转的化学键: 5