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

• ChemBase编号: 317736
• 分子式: C20H31N3O3
• 平均质量: 361.47844
• 单一同位素质量: 361.23654187
• SMILES: c1(C(=O)N2CCC(N3CC(O)CCC3)CC2)oc(cc1)CN1CCCC1
• Canonical SMILES: OC1CCCN(C1)C1CCN(CC1)C(=O)c1ccc(o1)CN1CCCC1
• InChI: InChI=1S/C20H31N3O3/c24-17-4-3-11-23(14-17)16-7-12-22(13-8-16)20(25)19-6-5-18(26-19)15-21-9-1-2-10-21/h5-6,16-17,24H,1-4,7-15H2
• InChIKey: IYNDLDNHJWUUHV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.885955
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -5.1903486
• LogD (pH = 7.4): -1.8730112
• Log P: 0.40094888
• 摩尔折射率: 102.2365 cm^3
• 极化性: 39.14886 Å^3
• 极化表面积: 60.16 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 0.53
• LOG S: -2.29
• 极化表面积: 60.16 Å^2
• 可自由旋转的化学键: 4