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

• ChemBase编号: 608247
• 分子式: C20H34N2OS
• 平均质量: 350.56176
• 单一同位素质量: 350.23918472
• SMILES: c1(cc(sc1)CN1CCC(C(CC(C)C)O)CC1)CN1CCCC1
• Canonical SMILES: OC(C1CCN(CC1)Cc1scc(c1)CN1CCCC1)CC(C)C
• InChI: InChI=1S/C20H34N2OS/c1-16(2)11-20(23)18-5-9-22(10-6-18)14-19-12-17(15-24-19)13-21-7-3-4-8-21/h12,15-16,18,20,23H,3-11,13-14H2,1-2H3
• InChIKey: HTWULLVWUDXLNV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-methyl-1-(1-{[4-(pyrrolidin-1-ylmethyl)thiophen-2-yl]methyl}piperidin-4-yl)butan-1-ol
• IUPAC传统名: 3-methyl-1-(1-{[4-(pyrrolidin-1-ylmethyl)thiophen-2-yl]methyl}piperidin-4-yl)butan-1-ol
• 别名: 3-methyl-1-(1-{[4-(1-pyrrolidinylmethyl)-2-thienyl]methyl}-4-piperidinyl)-1-butanol

理论计算性质

JChem

• Acid pKa: 14.938683
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -2.1038713
• LogD (pH = 7.4): 1.2703224
• Log P: 3.6240637
• 摩尔折射率: 104.209 cm^3
• 极化性: 40.658184 Å^3
• 极化表面积: 26.71 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.99
• LOG S: -3.3
• 极化表面积: 26.71 Å^2
• 可自由旋转的化学键: 7