1-[1-(1-benzofuran-5-ylmethyl)piperidin-4-yl]-N-(2-methoxyethyl)piperidine-3-carboxamide

• ChemBase编号: 465799
• 分子式: C23H33N3O3
• 平均质量: 399.52642
• 单一同位素质量: 399.25219193
• SMILES: N1(CC(C(=O)NCCOC)CCC1)C1CCN(Cc2cc3c(occ3)cc2)CC1
• Canonical SMILES: COCCNC(=O)C1CCCN(C1)C1CCN(CC1)Cc1ccc2c(c1)cco2
• InChI: InChI=1S/C23H33N3O3/c1-28-14-9-24-23(27)20-3-2-10-26(17-20)21-6-11-25(12-7-21)16-18-4-5-22-19(15-18)8-13-29-22/h4-5,8,13,15,20-21H,2-3,6-7,9-12,14,16-17H2,1H3,(H,24,27)
• InChIKey: QGRBKPQYCNRLTM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[1-(1-benzofuran-5-ylmethyl)piperidin-4-yl]-N-(2-methoxyethyl)piperidine-3-carboxamide
• IUPAC传统名: 1-[1-(1-benzofuran-5-ylmethyl)piperidin-4-yl]-N-(2-methoxyethyl)piperidine-3-carboxamide
• 别名: 1'-(1-benzofuran-5-ylmethyl)-N-(2-methoxyethyl)-1,4'-bipiperidine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 15.884734
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -3.1449282
• LogD (pH = 7.4): -1.0944228
• Log P: 1.6993482
• 摩尔折射率: 114.8832 cm^3
• 极化性: 45.826485 Å^3
• 极化表面积: 57.95 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: 5
• 质子供体: 1
• Log P: 2.22
• LOG S: -4.01
• 极化表面积: 57.95 Å^2
• 可自由旋转的化学键: 7