[(1-cyclopentylpiperidin-4-yl)methyl](pyridin-3-ylmethyl)(4,4,4-trifluorobutyl)amine

• ChemBase编号: 357902
• 分子式: C21H32F3N3
• 平均质量: 383.4940896
• 单一同位素质量: 383.2548327
• SMILES: N1(CCC(CN(Cc2cnccc2)CCCC(F)(F)F)CC1)C1CCCC1
• Canonical SMILES: FC(CCCN(Cc1cccnc1)CC1CCN(CC1)C1CCCC1)(F)F
• InChI: InChI=1S/C21H32F3N3/c22-21(23,24)10-4-12-26(17-19-5-3-11-25-15-19)16-18-8-13-27(14-9-18)20-6-1-2-7-20/h3,5,11,15,18,20H,1-2,4,6-10,12-14,16-17H2
• InChIKey: AOEMAQNZBHUWSI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [(1-cyclopentylpiperidin-4-yl)methyl](pyridin-3-ylmethyl)(4,4,4-trifluorobutyl)amine
• IUPAC传统名: [(1-cyclopentylpiperidin-4-yl)methyl](pyridin-3-ylmethyl)(4,4,4-trifluorobutyl)amine
• 别名: N-[(1-cyclopentyl-4-piperidinyl)methyl]-4,4,4-trifluoro-N-(3-pyridinylmethyl)-1-butanamine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -2.735928
• LogD (pH = 7.4): -0.60879284
• Log P: 4.0531397
• 摩尔折射率: 103.783 cm^3
• 极化性: 39.5965 Å^3
• 极化表面积: 19.37 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: 3.36
• LOG S: -3.68
• 极化表面积: 19.37 Å^2
• 可自由旋转的化学键: 8