N-{[1-(2,3-dihydro-1H-inden-2-yl)piperidin-4-yl]methyl}-4,4,4-trifluoro-N-(oxolan-2-ylmethyl)butanamide

• ChemBase编号: 350478
• 分子式: C24H33F3N2O2
• 平均质量: 438.5262296
• 单一同位素质量: 438.24941297
• SMILES: N1(C2Cc3c(C2)cccc3)CCC(CN(C(=O)CCC(F)(F)F)CC2OCCC2)CC1
• Canonical SMILES: O=C(N(CC1CCCO1)CC1CCN(CC1)C1Cc2c(C1)cccc2)CCC(F)(F)F
• InChI: InChI=1S/C24H33F3N2O2/c25-24(26,27)10-7-23(30)29(17-22-6-3-13-31-22)16-18-8-11-28(12-9-18)21-14-19-4-1-2-5-20(19)15-21/h1-2,4-5,18,21-22H,3,6-17H2
• InChIKey: DJIDWRYJZJJHGK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[1-(2,3-dihydro-1H-inden-2-yl)piperidin-4-yl]methyl}-4,4,4-trifluoro-N-(oxolan-2-ylmethyl)butanamide
• IUPAC传统名: N-{[1-(2,3-dihydro-1H-inden-2-yl)piperidin-4-yl]methyl}-4,4,4-trifluoro-N-(oxolan-2-ylmethyl)butanamide
• 别名: N-{[1-(2,3-dihydro-1H-inden-2-yl)-4-piperidinyl]methyl}-4,4,4-trifluoro-N-(tetrahydro-2-furanylmethyl)butanamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.37993965
• LogD (pH = 7.4): 1.6460254
• Log P: 3.7711158
• 摩尔折射率: 115.1417 cm^3
• 极化性: 43.73343 Å^3
• 极化表面积: 32.78 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: 3
• 质子供体: 0
• Log P: 3.02
• LOG S: -4.89
• 极化表面积: 32.78 Å^2
• 可自由旋转的化学键: 7