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

• ChemBase编号: 329191
• 分子式: C19H30N4O
• 平均质量: 330.4677
• 单一同位素质量: 330.2419616
• SMILES: n1nc(cn1CC1CCN(CC2=CC[C@@H](C(=C)C)CC2)CC1)CO
• Canonical SMILES: OCc1nnn(c1)CC1CCN(CC1)CC1=CC[C@H](CC1)C(=C)C
• InChI: InChI=1S/C19H30N4O/c1-15(2)18-5-3-16(4-6-18)11-22-9-7-17(8-10-22)12-23-13-19(14-24)20-21-23/h3,13,17-18,24H,1,4-12,14H2,2H3/t18-/m1/s1
• InChIKey: NZHVZVWKIMDXOJ-GOSISDBHSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.904906
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.0201507
• LogD (pH = 7.4): 0.4530646
• Log P: 2.2793777
• 摩尔折射率: 109.8749 cm^3
• 极化性: 37.68743 Å^3
• 极化表面积: 54.18 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: 1
• Log P: 2.44
• LOG S: -2.68
• 极化表面积: 54.18 Å^2
• 可自由旋转的化学键: 6