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

• ChemBase编号: 748070
• 分子式: C21H37N5
• 平均质量: 359.55198
• 单一同位素质量: 359.30489621
• SMILES: n1n(cc(n1)CN1CCCCCC1)C1CCN(C(CC2(CC2)C)C)CC1
• Canonical SMILES: CC(N1CCC(CC1)n1nnc(c1)CN1CCCCCC1)CC1(C)CC1
• InChI: InChI=1S/C21H37N5/c1-18(15-21(2)9-10-21)25-13-7-20(8-14-25)26-17-19(22-23-26)16-24-11-5-3-4-6-12-24/h17-18,20H,3-16H2,1-2H3
• InChIKey: LXALMUNPVKTYML-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -2.307514
• LogD (pH = 7.4): 0.23455514
• Log P: 3.228654
• 摩尔折射率: 119.0469 cm^3
• 极化性: 42.03905 Å^3
• 极化表面积: 37.19 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: 0
• Log P: 3.44
• LOG S: -3.75
• 极化表面积: 37.19 Å^2
• 可自由旋转的化学键: 6