2-(1-{[5-(pyrrolidin-1-ylmethyl)thiophen-2-yl]methyl}piperidin-4-yl)propan-2-ol

• ChemBase编号: 506996
• 分子式: C18H30N2OS
• 平均质量: 322.5086
• 单一同位素质量: 322.20788459
• SMILES: s1c(ccc1CN1CCC(C(O)(C)C)CC1)CN1CCCC1
• Canonical SMILES: CC(C1CCN(CC1)Cc1ccc(s1)CN1CCCC1)(O)C
• InChI: InChI=1S/C18H30N2OS/c1-18(2,21)15-7-11-20(12-8-15)14-17-6-5-16(22-17)13-19-9-3-4-10-19/h5-6,15,21H,3-4,7-14H2,1-2H3
• InChIKey: GNABFLRWXFESSW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(1-{[5-(pyrrolidin-1-ylmethyl)thiophen-2-yl]methyl}piperidin-4-yl)propan-2-ol
• IUPAC传统名: 2-(1-{[5-(pyrrolidin-1-ylmethyl)thiophen-2-yl]methyl}piperidin-4-yl)propan-2-ol
• 别名: 2-(1-{[5-(pyrrolidin-1-ylmethyl)-2-thienyl]methyl}piperidin-4-yl)propan-2-ol

理论计算性质

JChem

• Acid pKa: 15.064483
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -3.0976744
• LogD (pH = 7.4): 0.1853453
• Log P: 2.7829697
• 摩尔折射率: 94.9577 cm^3
• 极化性: 36.973976 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: 1.93
• LOG S: -2.19
• 极化表面积: 26.71 Å^2
• 可自由旋转的化学键: 5