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

• ChemBase编号: 685994
• 分子式: C17H22FN5O
• 平均质量: 331.3878832
• 单一同位素质量: 331.18083857
• SMILES: c1(nnn(c1)CCN)C(=O)N1CCC(Cc2ccc(F)cc2)CC1
• Canonical SMILES: NCCn1nnc(c1)C(=O)N1CCC(CC1)Cc1ccc(cc1)F
• InChI: InChI=1S/C17H22FN5O/c18-15-3-1-13(2-4-15)11-14-5-8-22(9-6-14)17(24)16-12-23(10-7-19)21-20-16/h1-4,12,14H,5-11,19H2
• InChIKey: IDPBUNLDZBCSEE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(4-{4-[(4-fluorophenyl)methyl]piperidine-1-carbonyl}-1H-1,2,3-triazol-1-yl)ethan-1-amine
• IUPAC传统名: 2-(4-{4-[(4-fluorophenyl)methyl]piperidine-1-carbonyl}-1,2,3-triazol-1-yl)ethanamine
• 别名: 2-(4-{[4-(4-fluorobenzyl)-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): -1.2344472
• LogD (pH = 7.4): -0.40670246
• Log P: 1.7655488
• 摩尔折射率: 101.371 cm^3
• 极化性: 33.766598 Å^3
• 极化表面积: 77.04 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 0.3
• LOG S: -3.18
• 极化表面积: 77.04 Å^2
• 可自由旋转的化学键: 5