1-acetyl-N-{[7-chloro-5-(thiophen-3-yl)-2,3-dihydro-1-benzofuran-2-yl]methyl}piperidine-4-carboxamide

• ChemBase编号: 332950
• 分子式: C21H23ClN2O3S
• 平均质量: 418.93692
• 单一同位素质量: 418.11179129
• SMILES: c12c(cc(c3cscc3)cc2Cl)CC(O1)CNC(=O)C1CCN(C(=O)C)CC1
• Canonical SMILES: O=C(C1CCN(CC1)C(=O)C)NCC1Cc2c(O1)c(Cl)cc(c2)c1cscc1
• InChI: InChI=1S/C21H23ClN2O3S/c1-13(25)24-5-2-14(3-6-24)21(26)23-11-18-9-17-8-16(15-4-7-28-12-15)10-19(22)20(17)27-18/h4,7-8,10,12,14,18H,2-3,5-6,9,11H2,1H3,(H,23,26)
• InChIKey: WPVJENMLXAYQPU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-acetyl-N-{[7-chloro-5-(thiophen-3-yl)-2,3-dihydro-1-benzofuran-2-yl]methyl}piperidine-4-carboxamide
• IUPAC传统名: 1-acetyl-N-{[7-chloro-5-(thiophen-3-yl)-2,3-dihydro-1-benzofuran-2-yl]methyl}piperidine-4-carboxamide
• 别名: 1-acetyl-N-{[7-chloro-5-(3-thienyl)-2,3-dihydro-1-benzofuran-2-yl]methyl}-4-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 14.834832
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.682325
• LogD (pH = 7.4): 2.6823251
• Log P: 2.6823251
• 摩尔折射率: 109.9389 cm^3
• 极化性: 43.71098 Å^3
• 极化表面积: 58.64 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: 3
• 质子供体: 1
• Log P: 2.23
• LOG S: -5.26
• 极化表面积: 58.64 Å^2
• 可自由旋转的化学键: 4