N-{1-[1-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)piperidin-4-yl]-2-phenylethyl}-N,2-dimethylfuran-3-carboxamide

• ChemBase编号: 679081
• 分子式: C29H34N2O4
• 平均质量: 474.59126
• 单一同位素质量: 474.25185758
• SMILES: c1(C(=O)N(C(C2CCN(Cc3cc4c(OCCO4)cc3)CC2)Cc2ccccc2)C)c(occ1)C
• Canonical SMILES: CN(C(=O)c1ccoc1C)C(C1CCN(CC1)Cc1ccc2c(c1)OCCO2)Cc1ccccc1
• InChI: InChI=1S/C29H34N2O4/c1-21-25(12-15-33-21)29(32)30(2)26(18-22-6-4-3-5-7-22)24-10-13-31(14-11-24)20-23-8-9-27-28(19-23)35-17-16-34-27/h3-9,12,15,19,24,26H,10-11,13-14,16-18,20H2,1-2H3
• InChIKey: MHJQNGUNYJDPQO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{1-[1-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)piperidin-4-yl]-2-phenylethyl}-N,2-dimethylfuran-3-carboxamide
• IUPAC传统名: N-{1-[1-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)piperidin-4-yl]-2-phenylethyl}-N,2-dimethylfuran-3-carboxamide
• 别名: N-{1-[1-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-4-piperidinyl]-2-phenylethyl}-N,2-dimethyl-3-furamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.7598431
• LogD (pH = 7.4): 3.5339315
• Log P: 4.408959
• 摩尔折射率: 137.4698 cm^3
• 极化性: 52.658485 Å^3
• 极化表面积: 55.15 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: 0
• Log P: 4.54
• LOG S: -3.38
• 极化表面积: 55.15 Å^2
• 可自由旋转的化学键: 7