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

• ChemBase编号: 314592
• 分子式: C27H32F2N2O4
• 平均质量: 486.5507864
• 单一同位素质量: 486.23301395
• SMILES: C(N(C(=O)CC)C)(Cc1c(cc(cc1)F)F)C1CCN(C(=O)CCc2cc3c(OCO3)cc2)CC1
• Canonical SMILES: CCC(=O)N(C(C1CCN(CC1)C(=O)CCc1ccc2c(c1)OCO2)Cc1ccc(cc1F)F)C
• InChI: InChI=1S/C27H32F2N2O4/c1-3-26(32)30(2)23(15-20-6-7-21(28)16-22(20)29)19-10-12-31(13-11-19)27(33)9-5-18-4-8-24-25(14-18)35-17-34-24/h4,6-8,14,16,19,23H,3,5,9-13,15,17H2,1-2H3
• InChIKey: CXNKAPYOUSAZNS-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 4.0923476
• LogD (pH = 7.4): 4.092348
• Log P: 4.092348
• 摩尔折射率: 127.9869 cm^3
• 极化性: 49.232517 Å^3
• 极化表面积: 59.08 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.82
• LOG S: -4.15
• 极化表面积: 59.08 Å^2
• 可自由旋转的化学键: 7