1-(3-{[4-(aminomethyl)-1H-1,2,3-triazol-1-yl]methyl}piperidin-1-yl)-3-(2-methylphenyl)propan-1-one

• ChemBase编号: 859869
• 分子式: C19H27N5O
• 平均质量: 341.45058
• 单一同位素质量: 341.22156051
• SMILES: n1nc(cn1CC1CN(C(=O)CCc2c(C)cccc2)CCC1)CN
• Canonical SMILES: NCc1nnn(c1)CC1CCCN(C1)C(=O)CCc1ccccc1C
• InChI: InChI=1S/C19H27N5O/c1-15-5-2-3-7-17(15)8-9-19(25)23-10-4-6-16(12-23)13-24-14-18(11-20)21-22-24/h2-3,5,7,14,16H,4,6,8-13,20H2,1H3
• InChIKey: NLHIYIXRYTUWOF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(3-{[4-(aminomethyl)-1H-1,2,3-triazol-1-yl]methyl}piperidin-1-yl)-3-(2-methylphenyl)propan-1-one
• IUPAC传统名: 1-(3-{[4-(aminomethyl)-1,2,3-triazol-1-yl]methyl}piperidin-1-yl)-3-(2-methylphenyl)propan-1-one
• 别名: 1-[1-({1-[3-(2-methylphenyl)propanoyl]piperidin-3-yl}methyl)-1H-1,2,3-triazol-4-yl]methanamine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.7898589
• LogD (pH = 7.4): 0.8752308
• Log P: 1.7756581
• 摩尔折射率: 110.0752 cm^3
• 极化性: 38.034916 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: 0.82
• LOG S: -2.39
• 极化表面积: 77.04 Å^2
• 可自由旋转的化学键: 6