({1-[2-(4-fluorophenyl)ethyl]piperidin-3-yl}methyl)(methyl)[2-(2-methyl-1H-imidazol-1-yl)ethyl]amine

• ChemBase编号: 540427
• 分子式: C21H31FN4
• 平均质量: 358.4960432
• 单一同位素质量: 358.25327523
• SMILES: n1(c(ncc1)C)CCN(CC1CN(CCc2ccc(F)cc2)CCC1)C
• Canonical SMILES: CN(CC1CCCN(C1)CCc1ccc(cc1)F)CCn1ccnc1C
• InChI: InChI=1S/C21H31FN4/c1-18-23-10-13-26(18)15-14-24(2)16-20-4-3-11-25(17-20)12-9-19-5-7-21(22)8-6-19/h5-8,10,13,20H,3-4,9,11-12,14-17H2,1-2H3
• InChIKey: RMRZCOKYVFKADK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ({1-[2-(4-fluorophenyl)ethyl]piperidin-3-yl}methyl)(methyl)[2-(2-methyl-1H-imidazol-1-yl)ethyl]amine
• IUPAC传统名: ({1-[2-(4-fluorophenyl)ethyl]piperidin-3-yl}methyl)(methyl)[2-(2-methylimidazol-1-yl)ethyl]amine
• 别名: ({1-[2-(4-fluorophenyl)ethyl]piperidin-3-yl}methyl)methyl[2-(2-methyl-1H-imidazol-1-yl)ethyl]amine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -3.476676
• LogD (pH = 7.4): -0.21062824
• Log P: 2.9049609
• 摩尔折射率: 106.1236 cm^3
• 极化性: 40.574406 Å^3
• 极化表面积: 24.3 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: 2.85
• LOG S: -3.24
• 极化表面积: 24.3 Å^2
• 可自由旋转的化学键: 8