N-[(1-cyclopentylpiperidin-3-yl)methyl]-4,4,4-trifluoro-N-[2-(piperidin-1-yl)ethyl]butanamide

• ChemBase编号: 849671
• 分子式: C22H38F3N3O
• 平均质量: 417.5518296
• 单一同位素质量: 417.29669751
• SMILES: N1(CC(CN(C(=O)CCC(F)(F)F)CCN2CCCCC2)CCC1)C1CCCC1
• Canonical SMILES: O=C(N(CC1CCCN(C1)C1CCCC1)CCN1CCCCC1)CCC(F)(F)F
• InChI: InChI=1S/C22H38F3N3O/c23-22(24,25)11-10-21(29)28(16-15-26-12-4-1-5-13-26)18-19-7-6-14-27(17-19)20-8-2-3-9-20/h19-20H,1-18H2
• InChIKey: KCLVBRUYZNKTBT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(1-cyclopentylpiperidin-3-yl)methyl]-4,4,4-trifluoro-N-[2-(piperidin-1-yl)ethyl]butanamide
• IUPAC传统名: N-[(1-cyclopentylpiperidin-3-yl)methyl]-4,4,4-trifluoro-N-[2-(piperidin-1-yl)ethyl]butanamide
• 别名: N-[(1-cyclopentyl-3-piperidinyl)methyl]-4,4,4-trifluoro-N-[2-(1-piperidinyl)ethyl]butanamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -2.733276
• LogD (pH = 7.4): 0.089536764
• Log P: 3.505006
• 摩尔折射率: 111.0151 cm^3
• 极化性: 42.48011 Å^3
• 极化表面积: 26.79 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 3.48
• LOG S: -3.3
• 极化表面积: 26.79 Å^2
• 可自由旋转的化学键: 8