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

• ChemBase编号: 818160
• 分子式: C18H25N5O2
• 平均质量: 343.4234
• 单一同位素质量: 343.20082507
• SMILES: n1nc(cn1CC1CN(C(=O)Cc2ccc(cc2)OC)CCC1)CN
• Canonical SMILES: COc1ccc(cc1)CC(=O)N1CCCC(C1)Cn1nnc(c1)CN
• InChI: InChI=1S/C18H25N5O2/c1-25-17-6-4-14(5-7-17)9-18(24)22-8-2-3-15(11-22)12-23-13-16(10-19)20-21-23/h4-7,13,15H,2-3,8-12,19H2,1H3
• InChIKey: JOLPZGRNJXGYME-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)-2-(4-methoxyphenyl)ethan-1-one
• IUPAC传统名: 1-(3-{[4-(aminomethyl)-1,2,3-triazol-1-yl]methyl}piperidin-1-yl)-2-(4-methoxyphenyl)ethanone
• 别名: 1-[1-({1-[(4-methoxyphenyl)acetyl]piperidin-3-yl}methyl)-1H-1,2,3-triazol-4-yl]methanamine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.9055201
• LogD (pH = 7.4): -0.24043053
• Log P: 0.65999687
• 摩尔折射率: 106.8962 cm^3
• 极化性: 36.952404 Å^3
• 极化表面积: 86.27 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: 5
• 质子供体: 1
• Log P: 1.71
• LOG S: -3.17
• 极化表面积: 86.27 Å^2
• 可自由旋转的化学键: 6