N-[(1-cyclopentylpiperidin-4-yl)methyl]-4,4,4-trifluoro-N-(oxolan-2-ylmethyl)butanamide

• ChemBase编号: 403344
• 分子式: C20H33F3N2O2
• 平均质量: 390.4834296
• 单一同位素质量: 390.24941297
• SMILES: N(C(=O)CCC(F)(F)F)(CC1OCCC1)CC1CCN(CC1)C1CCCC1
• Canonical SMILES: O=C(N(CC1CCCO1)CC1CCN(CC1)C1CCCC1)CCC(F)(F)F
• InChI: InChI=1S/C20H33F3N2O2/c21-20(22,23)10-7-19(26)25(15-18-6-3-13-27-18)14-16-8-11-24(12-9-16)17-4-1-2-5-17/h16-18H,1-15H2
• InChIKey: MSNSRSLMSAENRM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(1-cyclopentylpiperidin-4-yl)methyl]-4,4,4-trifluoro-N-(oxolan-2-ylmethyl)butanamide
• IUPAC传统名: N-[(1-cyclopentylpiperidin-4-yl)methyl]-4,4,4-trifluoro-N-(oxolan-2-ylmethyl)butanamide
• 别名: N-[(1-cyclopentyl-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): -0.44153577
• LogD (pH = 7.4): 0.5124486
• Log P: 3.0130277
• 摩尔折射率: 99.2075 cm^3
• 极化性: 38.038567 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: 2.51
• LOG S: -3.67
• 极化表面积: 32.78 Å^2
• 可自由旋转的化学键: 7