1-[3-(5-methylfuran-2-yl)benzoyl]-3-(pyrrolidin-1-ylmethyl)piperidin-3-ol

• ChemBase编号: 435753
• 分子式: C22H28N2O3
• 平均质量: 368.46932
• 单一同位素质量: 368.20999277
• SMILES: N1(C(=O)c2cc(c3oc(cc3)C)ccc2)CC(CN2CCCC2)(O)CCC1
• Canonical SMILES: Cc1ccc(o1)c1cccc(c1)C(=O)N1CCCC(C1)(O)CN1CCCC1
• InChI: InChI=1S/C22H28N2O3/c1-17-8-9-20(27-17)18-6-4-7-19(14-18)21(25)24-13-5-10-22(26,16-24)15-23-11-2-3-12-23/h4,6-9,14,26H,2-3,5,10-13,15-16H2,1H3
• InChIKey: PUKOYEFDTMOVEF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[3-(5-methylfuran-2-yl)benzoyl]-3-(pyrrolidin-1-ylmethyl)piperidin-3-ol
• IUPAC传统名: 1-[3-(5-methylfuran-2-yl)benzoyl]-3-(pyrrolidin-1-ylmethyl)piperidin-3-ol
• 别名: 1-[3-(5-methyl-2-furyl)benzoyl]-3-(pyrrolidin-1-ylmethyl)piperidin-3-ol

理论计算性质

JChem

• Acid pKa: 14.02159
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -1.0230058
• LogD (pH = 7.4): 0.40612903
• Log P: 2.3019447
• 摩尔折射率: 106.5598 cm^3
• 极化性: 41.84629 Å^3
• 极化表面积: 56.92 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: 4
• 质子供体: 1
• Log P: 2.48
• LOG S: -4.0
• 极化表面积: 56.92 Å^2
• 可自由旋转的化学键: 4