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

• ChemBase编号: 795018
• 分子式: C23H33N3O3
• 平均质量: 399.52642
• 单一同位素质量: 399.25219193
• SMILES: c1(oc2c(c1)cccc2)CN1CCC(N2CC(C(=O)NCCOC)CCC2)CC1
• Canonical SMILES: COCCNC(=O)C1CCCN(C1)C1CCN(CC1)Cc1cc2c(o1)cccc2
• InChI: InChI=1S/C23H33N3O3/c1-28-14-10-24-23(27)19-6-4-11-26(16-19)20-8-12-25(13-9-20)17-21-15-18-5-2-3-7-22(18)29-21/h2-3,5,7,15,19-20H,4,6,8-14,16-17H2,1H3,(H,24,27)
• InChIKey: JSHKLMVZHCMRNV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.771359
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -3.3976064
• LogD (pH = 7.4): -1.1555629
• Log P: 1.6193492
• 摩尔折射率: 114.7607 cm^3
• 极化性: 45.828037 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