1-(1-{1-[(2E)-5-methyl-2-(propan-2-yl)hex-2-en-1-yl]piperidin-4-yl}-1H-1,2,3-triazol-4-yl)ethan-1-ol

• ChemBase编号: 674708
• 分子式: C19H34N4O
• 平均质量: 334.49946
• 单一同位素质量: 334.27326173
• SMILES: n1nc(cn1C1CCN(C/C(=C/CC(C)C)/C(C)C)CC1)C(O)C
• Canonical SMILES: CC(C/C=C(\C(C)C)/CN1CCC(CC1)n1nnc(c1)C(O)C)C
• InChI: InChI=1S/C19H34N4O/c1-14(2)6-7-17(15(3)4)12-22-10-8-18(9-11-22)23-13-19(16(5)24)20-21-23/h7,13-16,18,24H,6,8-12H2,1-5H3/b17-7-
• InChIKey: HVHLPBDZCIBEPG-IDUWFGFVSA-N

名称和登记号

名称

• IUPAC标准名: 1-(1-{1-[(2E)-5-methyl-2-(propan-2-yl)hex-2-en-1-yl]piperidin-4-yl}-1H-1,2,3-triazol-4-yl)ethan-1-ol
• IUPAC传统名: 1-(1-{1-[(2E)-2-isopropyl-5-methylhex-2-en-1-yl]piperidin-4-yl}-1,2,3-triazol-4-yl)ethanol
• 别名: 1-(1-{1-[(2E)-2-isopropyl-5-methylhex-2-en-1-yl]piperidin-4-yl}-1H-1,2,3-triazol-4-yl)ethanol

理论计算性质

JChem

• Acid pKa: 13.81669
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.07050984
• LogD (pH = 7.4): 1.4465973
• Log P: 3.1989129
• 摩尔折射率: 111.5755 cm^3
• 极化性: 38.65797 Å^3
• 极化表面积: 54.18 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.89
• LOG S: -3.1
• 极化表面积: 54.18 Å^2
• 可自由旋转的化学键: 7