{1-[5-(pyrrolidin-1-ylmethyl)furan-2-carbonyl]piperidin-4-yl}(thiophen-2-yl)methanol

• ChemBase编号: 541469
• 分子式: C20H26N2O3S
• 平均质量: 374.49704
• 单一同位素质量: 374.1664137
• SMILES: c1(C(=O)N2CCC(C(c3sccc3)O)CC2)oc(cc1)CN1CCCC1
• Canonical SMILES: O=C(c1ccc(o1)CN1CCCC1)N1CCC(CC1)C(c1cccs1)O
• InChI: InChI=1S/C20H26N2O3S/c23-19(18-4-3-13-26-18)15-7-11-22(12-8-15)20(24)17-6-5-16(25-17)14-21-9-1-2-10-21/h3-6,13,15,19,23H,1-2,7-12,14H2
• InChIKey: ZRILWGSCCJVVRF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {1-[5-(pyrrolidin-1-ylmethyl)furan-2-carbonyl]piperidin-4-yl}(thiophen-2-yl)methanol
• IUPAC传统名: {1-[5-(pyrrolidin-1-ylmethyl)furan-2-carbonyl]piperidin-4-yl}(thiophen-2-yl)methanol
• 别名: {1-[5-(pyrrolidin-1-ylmethyl)-2-furoyl]piperidin-4-yl}(2-thienyl)methanol

理论计算性质

JChem

• Acid pKa: 13.816728
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.2951545
• LogD (pH = 7.4): 1.4547539
• Log P: 2.0744622
• 摩尔折射率: 102.9969 cm^3
• 极化性: 39.24255 Å^3
• 极化表面积: 56.92 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: 1.56
• LOG S: -3.26
• 极化表面积: 56.92 Å^2
• 可自由旋转的化学键: 5