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

• ChemBase编号: 372899
• 分子式: C18H30N4O
• 平均质量: 318.457
• 单一同位素质量: 318.2419616
• SMILES: n1nc(cn1CC1CCN(CC2CC=CCC2)CC1)CCCO
• Canonical SMILES: OCCCc1nnn(c1)CC1CCN(CC1)CC1CCC=CC1
• InChI: InChI=1S/C18H30N4O/c23-12-4-7-18-15-22(20-19-18)14-17-8-10-21(11-9-17)13-16-5-2-1-3-6-16/h1-2,15-17,23H,3-14H2
• InChIKey: MSYRTWHYNGXNNA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.96043
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.3797925
• LogD (pH = 7.4): -0.69523793
• Log P: 2.0997946
• 摩尔折射率: 106.1972 cm^3
• 极化性: 36.013 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: 1.48
• LOG S: -1.78
• 极化表面积: 54.18 Å^2
• 可自由旋转的化学键: 7