N-{1-[1-(2,3-dihydro-1-benzofuran-5-ylmethyl)piperidin-4-yl]-2-phenylethyl}-N,2-dimethylfuran-3-carboxamide

• ChemBase编号: 568834
• 分子式: C29H34N2O3
• 平均质量: 458.59186
• 单一同位素质量: 458.25694296
• SMILES: c1(C(=O)N(C(C2CCN(Cc3cc4c(OCC4)cc3)CC2)Cc2ccccc2)C)c(occ1)C
• Canonical SMILES: CN(C(=O)c1ccoc1C)C(C1CCN(CC1)Cc1ccc2c(c1)CCO2)Cc1ccccc1
• InChI: InChI=1S/C29H34N2O3/c1-21-26(13-17-33-21)29(32)30(2)27(19-22-6-4-3-5-7-22)24-10-14-31(15-11-24)20-23-8-9-28-25(18-23)12-16-34-28/h3-9,13,17-18,24,27H,10-12,14-16,19-20H2,1-2H3
• InChIKey: YUIDJTMZUHFLKQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{1-[1-(2,3-dihydro-1-benzofuran-5-ylmethyl)piperidin-4-yl]-2-phenylethyl}-N,2-dimethylfuran-3-carboxamide
• IUPAC传统名: N-{1-[1-(2,3-dihydro-1-benzofuran-5-ylmethyl)piperidin-4-yl]-2-phenylethyl}-N,2-dimethylfuran-3-carboxamide
• 别名: N-{1-[1-(2,3-dihydro-1-benzofuran-5-ylmethyl)-4-piperidinyl]-2-phenylethyl}-N,2-dimethyl-3-furamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.8476008
• LogD (pH = 7.4): 3.5856054
• Log P: 4.7780437
• 摩尔折射率: 136.2852 cm^3
• 极化性: 51.908085 Å^3
• 极化表面积: 45.92 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: 4
• 质子供体: 0
• Log P: 4.67
• LOG S: -3.73
• 极化表面积: 45.92 Å^2
• 可自由旋转的化学键: 7