2-[1-(1-{[(4S)-4-(prop-1-en-2-yl)cyclohex-1-en-1-yl]methyl}piperidin-4-yl)-1H-1,2,3-triazol-4-yl]propan-2-ol

• ChemBase编号: 643323
• 分子式: C20H32N4O
• 平均质量: 344.49428
• 单一同位素质量: 344.25761166
• SMILES: c1(nnn(c1)C1CCN(CC2=CC[C@@H](C(=C)C)CC2)CC1)C(O)(C)C
• Canonical SMILES: CC(=C)[C@H]1CCC(=CC1)CN1CCC(CC1)n1nnc(c1)C(O)(C)C
• InChI: InChI=1S/C20H32N4O/c1-15(2)17-7-5-16(6-8-17)13-23-11-9-18(10-12-23)24-14-19(21-22-24)20(3,4)25/h5,14,17-18,25H,1,6-13H2,2-4H3/t17-/m1/s1
• InChIKey: LFSZTQVAVBTABW-QGZVFWFLSA-N

名称和登记号

名称

• IUPAC标准名: 2-[1-(1-{[(4S)-4-(prop-1-en-2-yl)cyclohex-1-en-1-yl]methyl}piperidin-4-yl)-1H-1,2,3-triazol-4-yl]propan-2-ol
• IUPAC传统名: 2-[1-(1-{[(4S)-4-(prop-1-en-2-yl)cyclohex-1-en-1-yl]methyl}piperidin-4-yl)-1,2,3-triazol-4-yl]propan-2-ol
• 别名: 2-[1-(1-{[(4S)-4-isopropenyl-1-cyclohexen-1-yl]methyl}-4-piperidinyl)-1H-1,2,3-triazol-4-yl]-2-propanol

理论计算性质

JChem

• Acid pKa: 13.691065
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.37249944
• LogD (pH = 7.4): 1.228305
• Log P: 2.820307
• 摩尔折射率: 114.2641 cm^3
• 极化性: 39.529766 Å^3
• 极化表面积: 54.18 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.53
• LOG S: -2.86
• 极化表面积: 54.18 Å^2
• 可自由旋转的化学键: 5