2-(1-{[1-(2-ethylbenzoyl)piperidin-3-yl]methyl}-1H-1,2,3-triazol-4-yl)propan-2-amine

• ChemBase编号: 729925
• 分子式: C20H29N5O
• 平均质量: 355.47716
• 单一同位素质量: 355.23721057
• SMILES: c1(nnn(c1)CC1CN(C(=O)c2c(CC)cccc2)CCC1)C(N)(C)C
• Canonical SMILES: CCc1ccccc1C(=O)N1CCCC(C1)Cn1nnc(c1)C(N)(C)C
• InChI: InChI=1S/C20H29N5O/c1-4-16-9-5-6-10-17(16)19(26)24-11-7-8-15(12-24)13-25-14-18(22-23-25)20(2,3)21/h5-6,9-10,14-15H,4,7-8,11-13,21H2,1-3H3
• InChIKey: LYXZHSIGQAEVNO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(1-{[1-(2-ethylbenzoyl)piperidin-3-yl]methyl}-1H-1,2,3-triazol-4-yl)propan-2-amine
• IUPAC传统名: 2-(1-{[1-(2-ethylbenzoyl)piperidin-3-yl]methyl}-1,2,3-triazol-4-yl)propan-2-amine
• 别名: 2-(1-{[1-(2-ethylbenzoyl)piperidin-3-yl]methyl}-1H-1,2,3-triazol-4-yl)propan-2-amine

理论计算性质

JChem

• 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
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.022679819
• LogD (pH = 7.4): 1.455736
• Log P: 2.7970228
• 摩尔折射率: 115.231 cm^3
• 极化性: 39.65821 Å^3

Provided by Chembridge

• 极化表面积: 77.04 Å^2
• 可自由旋转的化学键: 5
• 质子受体: 4
• 质子供体: 1
• Log P: 1.75
• LOG S: -3.29