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

• ChemBase编号: 536543
• 分子式: C16H27N5O
• 平均质量: 305.41848
• 单一同位素质量: 305.22156051
• SMILES: c1(nnn(c1)CC1CN(C(=O)C2(CC2)C)CCC1)C(N)(C)C
• Canonical SMILES: O=C(C1(C)CC1)N1CCCC(C1)Cn1nnc(c1)C(N)(C)C
• InChI: InChI=1S/C16H27N5O/c1-15(2,17)13-11-21(19-18-13)10-12-5-4-8-20(9-12)14(22)16(3)6-7-16/h11-12H,4-10,17H2,1-3H3
• InChIKey: PHLWPHVQYAIAFO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.499035
• LogD (pH = 7.4): -0.020617988
• Log P: 1.3206689
• 摩尔折射率: 96.8185 cm^3
• 极化性: 33.32052 Å^3
• 极化表面积: 77.04 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: -0.72
• LOG S: -2.12
• 极化表面积: 77.04 Å^2
• 可自由旋转的化学键: 4