N-[(2,2-dimethyl-2,3-dihydro-1-benzofuran-5-yl)methyl]-6-oxo-1-[2-(pyridin-2-yl)ethyl]piperidine-3-carboxamide

• ChemBase编号: 456945
• 分子式: C24H29N3O3
• 平均质量: 407.50536
• 单一同位素质量: 407.2208918
• SMILES: N1(C(=O)CCC(C(=O)NCc2cc3c(OC(C3)(C)C)cc2)C1)CCc1ncccc1
• Canonical SMILES: O=C(C1CCC(=O)N(C1)CCc1ccccn1)NCc1ccc2c(c1)CC(O2)(C)C
• InChI: InChI=1S/C24H29N3O3/c1-24(2)14-19-13-17(6-8-21(19)30-24)15-26-23(29)18-7-9-22(28)27(16-18)12-10-20-5-3-4-11-25-20/h3-6,8,11,13,18H,7,9-10,12,14-16H2,1-2H3,(H,26,29)
• InChIKey: WHWBZZATGXCVTO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(2,2-dimethyl-2,3-dihydro-1-benzofuran-5-yl)methyl]-6-oxo-1-[2-(pyridin-2-yl)ethyl]piperidine-3-carboxamide
• IUPAC传统名: N-[(2,2-dimethyl-3H-1-benzofuran-5-yl)methyl]-6-oxo-1-[2-(pyridin-2-yl)ethyl]piperidine-3-carboxamide
• 别名: N-[(2,2-dimethyl-2,3-dihydro-1-benzofuran-5-yl)methyl]-6-oxo-1-[2-(2-pyridinyl)ethyl]-3-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 15.235688
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.9691753
• LogD (pH = 7.4): 2.0125637
• Log P: 2.0131483
• 摩尔折射率: 114.6357 cm^3
• 极化性: 44.51666 Å^3
• 极化表面积: 71.53 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: 4
• 质子供体: 1
• Log P: 2.4
• LOG S: -4.74
• 极化表面积: 71.53 Å^2
• 可自由旋转的化学键: 6