2-(4-{3-[2-(4-fluorophenyl)ethyl]piperidine-1-carbonyl}-1H-1,2,3-triazol-1-yl)ethan-1-amine

• ChemBase编号: 354677
• 分子式: C18H24FN5O
• 平均质量: 345.4144632
• 单一同位素质量: 345.19648863
• SMILES: c1(nnn(c1)CCN)C(=O)N1CC(CCc2ccc(F)cc2)CCC1
• Canonical SMILES: NCCn1nnc(c1)C(=O)N1CCCC(C1)CCc1ccc(cc1)F
• InChI: InChI=1S/C18H24FN5O/c19-16-7-5-14(6-8-16)3-4-15-2-1-10-23(12-15)18(25)17-13-24(11-9-20)22-21-17/h5-8,13,15H,1-4,9-12,20H2
• InChIKey: GBWBCCHTNJBCMG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(4-{3-[2-(4-fluorophenyl)ethyl]piperidine-1-carbonyl}-1H-1,2,3-triazol-1-yl)ethan-1-amine
• IUPAC传统名: 2-(4-{3-[2-(4-fluorophenyl)ethyl]piperidine-1-carbonyl}-1,2,3-triazol-1-yl)ethanamine
• 别名: 2-[4-({3-[2-(4-fluorophenyl)ethyl]-1-piperidinyl}carbonyl)-1H-1,2,3-triazol-1-yl]ethanamine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.71192485
• LogD (pH = 7.4): 0.11581994
• Log P: 2.2880712
• 摩尔折射率: 105.895 cm^3
• 极化性: 35.599995 Å^3
• 极化表面积: 77.04 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 0.78
• LOG S: -2.38
• 极化表面积: 77.04 Å^2
• 可自由旋转的化学键: 6