{3-ethyl-1-[5-ethyl-4-(pyrrolidin-1-ylmethyl)furan-2-carbonyl]piperidin-3-yl}methanol

• ChemBase编号: 635653
• 分子式: C20H32N2O3
• 平均质量: 348.47968
• 单一同位素质量: 348.24129289
• SMILES: c1(C(=O)N2CC(CO)(CCC2)CC)oc(c(c1)CN1CCCC1)CC
• Canonical SMILES: CCC1(CO)CCCN(C1)C(=O)c1cc(c(o1)CC)CN1CCCC1
• InChI: InChI=1S/C20H32N2O3/c1-3-17-16(13-21-9-5-6-10-21)12-18(25-17)19(24)22-11-7-8-20(4-2,14-22)15-23/h12,23H,3-11,13-15H2,1-2H3
• InChIKey: XAUWLSJPLJVARO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {3-ethyl-1-[5-ethyl-4-(pyrrolidin-1-ylmethyl)furan-2-carbonyl]piperidin-3-yl}methanol
• IUPAC传统名: {3-ethyl-1-[5-ethyl-4-(pyrrolidin-1-ylmethyl)furan-2-carbonyl]piperidin-3-yl}methanol
• 别名: {3-ethyl-1-[5-ethyl-4-(1-pyrrolidinylmethyl)-2-furoyl]-3-piperidinyl}methanol

理论计算性质

JChem

• Acid pKa: 15.070912
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.42282185
• LogD (pH = 7.4): 1.3501642
• Log P: 2.1579
• 摩尔折射率: 100.4655 cm^3
• 极化性: 38.267914 Å^3
• 极化表面积: 56.92 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.23
• LOG S: -3.65
• 极化表面积: 56.92 Å^2
• 可自由旋转的化学键: 6