N-[(1-cyclopentylpiperidin-4-yl)methyl]-4-oxo-N-(oxolan-2-ylmethyl)-4,5,6,7-tetrahydro-1-benzofuran-3-carboxamide

• ChemBase编号: 633545
• 分子式: C25H36N2O4
• 平均质量: 428.56434
• 单一同位素质量: 428.26750764
• SMILES: c1(c2c(oc1)CCCC2=O)C(=O)N(CC1OCCC1)CC1CCN(CC1)C1CCCC1
• Canonical SMILES: O=C(c1coc2c1C(=O)CCC2)N(CC1CCCO1)CC1CCN(CC1)C1CCCC1
• InChI: InChI=1S/C25H36N2O4/c28-22-8-3-9-23-24(22)21(17-31-23)25(29)27(16-20-7-4-14-30-20)15-18-10-12-26(13-11-18)19-5-1-2-6-19/h17-20H,1-16H2
• InChIKey: CGKVWVNDOXPIDK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(1-cyclopentylpiperidin-4-yl)methyl]-4-oxo-N-(oxolan-2-ylmethyl)-4,5,6,7-tetrahydro-1-benzofuran-3-carboxamide
• IUPAC传统名: N-[(1-cyclopentylpiperidin-4-yl)methyl]-4-oxo-N-(oxolan-2-ylmethyl)-6,7-dihydro-5H-1-benzofuran-3-carboxamide
• 别名: N-[(1-cyclopentyl-4-piperidinyl)methyl]-4-oxo-N-(tetrahydro-2-furanylmethyl)-4,5,6,7-tetrahydro-1-benzofuran-3-carboxamide

理论计算性质

JChem

• Acid pKa: 15.038266
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.56118315
• LogD (pH = 7.4): 0.90259194
• Log P: 2.744154
• 摩尔折射率: 120.6804 cm^3
• 极化性: 46.23415 Å^3
• 极化表面积: 62.99 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: 5
• 质子供体: 0
• Log P: 2.8
• LOG S: -3.48
• 极化表面积: 62.99 Å^2
• 可自由旋转的化学键: 6