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

• ChemBase编号: 694949
• 分子式: C20H29FN4
• 平均质量: 344.4694632
• 单一同位素质量: 344.23762517
• SMILES: c1(n(ccn1)C)CN(CC1CCN(CCc2cc(F)ccc2)CC1)C
• Canonical SMILES: CN(Cc1nccn1C)CC1CCN(CC1)CCc1cccc(c1)F
• InChI: InChI=1S/C20H29FN4/c1-23(16-20-22-9-13-24(20)2)15-18-7-11-25(12-8-18)10-6-17-4-3-5-19(21)14-17/h3-5,9,13-14,18H,6-8,10-12,15-16H2,1-2H3
• InChIKey: DADBNKHZCZTJGS-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -2.3005319
• LogD (pH = 7.4): 0.895808
• Log P: 2.7362583
• 摩尔折射率: 101.6323 cm^3
• 极化性: 38.807888 Å^3
• 极化表面积: 24.3 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.57
• LOG S: -2.73
• 极化表面积: 24.3 Å^2
• 可自由旋转的化学键: 7