2-(4-{[4-(aminomethyl)-1H-1,2,3-triazol-1-yl]methyl}piperidine-1-carbonyl)-4-chloro-N-methylaniline

• ChemBase编号: 439101
• 分子式: C17H23ClN6O
• 平均质量: 362.85712
• 单一同位素质量: 362.16218707
• SMILES: c1(C(=O)N2CCC(Cn3nnc(c3)CN)CC2)c(ccc(c1)Cl)NC
• Canonical SMILES: CNc1ccc(cc1C(=O)N1CCC(CC1)Cn1nnc(c1)CN)Cl
• InChI: InChI=1S/C17H23ClN6O/c1-20-16-3-2-13(18)8-15(16)17(25)23-6-4-12(5-7-23)10-24-11-14(9-19)21-22-24/h2-3,8,11-12,20H,4-7,9-10,19H2,1H3
• InChIKey: IMZLHRAASPILGV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(4-{[4-(aminomethyl)-1H-1,2,3-triazol-1-yl]methyl}piperidine-1-carbonyl)-4-chloro-N-methylaniline
• IUPAC传统名: 2-(4-{[4-(aminomethyl)-1,2,3-triazol-1-yl]methyl}piperidine-1-carbonyl)-4-chloro-N-methylaniline
• 别名: 2-[(4-{[4-(aminomethyl)-1H-1,2,3-triazol-1-yl]methyl}piperidin-1-yl)carbonyl]-4-chloro-N-methylaniline

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.043149
• LogD (pH = 7.4): 0.6223088
• Log P: 1.5227689
• 摩尔折射率: 111.479 cm^3
• 极化性: 37.165783 Å^3
• 极化表面积: 89.07 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: 2
• Log P: 0.41
• LOG S: -2.19
• 极化表面积: 89.07 Å^2
• 可自由旋转的化学键: 5