N-{1-[1-(2H-1,3-benzodioxol-5-ylmethyl)piperidin-4-yl]-2-(2,4-difluorophenyl)ethyl}-N-methylfuran-2-carboxamide

• ChemBase编号: 472810
• 分子式: C27H28F2N2O4
• 平均质量: 482.5190264
• 单一同位素质量: 482.20171383
• SMILES: C(=O)(N(C(Cc1c(cc(cc1)F)F)C1CCN(Cc2cc3c(OCO3)cc2)CC1)C)c1occc1
• Canonical SMILES: Fc1ccc(c(c1)F)CC(N(C(=O)c1ccco1)C)C1CCN(CC1)Cc1ccc2c(c1)OCO2
• InChI: InChI=1S/C27H28F2N2O4/c1-30(27(32)25-3-2-12-33-25)23(14-20-5-6-21(28)15-22(20)29)19-8-10-31(11-9-19)16-18-4-7-24-26(13-18)35-17-34-24/h2-7,12-13,15,19,23H,8-11,14,16-17H2,1H3
• InChIKey: UIFCZIOZDCQNCB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{1-[1-(2H-1,3-benzodioxol-5-ylmethyl)piperidin-4-yl]-2-(2,4-difluorophenyl)ethyl}-N-methylfuran-2-carboxamide
• IUPAC传统名: N-{1-[1-(2H-1,3-benzodioxol-5-ylmethyl)piperidin-4-yl]-2-(2,4-difluorophenyl)ethyl}-N-methylfuran-2-carboxamide
• 别名: N-[1-[1-(1,3-benzodioxol-5-ylmethyl)-4-piperidinyl]-2-(2,4-difluorophenyl)ethyl]-N-methyl-2-furamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.9445313
• LogD (pH = 7.4): 3.7175033
• Log P: 4.524904
• 摩尔折射率: 127.4399 cm^3
• 极化性: 48.43056 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: 3.97
• LOG S: -4.02
• 极化表面积: 55.15 Å^2
• 可自由旋转的化学键: 7