[1-(cyclohex-3-en-1-ylmethyl)-4-(2-phenoxyethyl)piperidin-4-yl]methanol

• ChemBase编号: 834432
• 分子式: C21H31NO2
• 平均质量: 329.47634
• 单一同位素质量: 329.23547924
• SMILES: N1(CC2CC=CCC2)CCC(CC1)(CO)CCOc1ccccc1
• Canonical SMILES: OCC1(CCOc2ccccc2)CCN(CC1)CC1CCC=CC1
• InChI: InChI=1S/C21H31NO2/c23-18-21(13-16-24-20-9-5-2-6-10-20)11-14-22(15-12-21)17-19-7-3-1-4-8-19/h1-3,5-6,9-10,19,23H,4,7-8,11-18H2
• InChIKey: IJRFBQHYRSGCEN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [1-(cyclohex-3-en-1-ylmethyl)-4-(2-phenoxyethyl)piperidin-4-yl]methanol
• IUPAC传统名: [1-(cyclohex-3-en-1-ylmethyl)-4-(2-phenoxyethyl)piperidin-4-yl]methanol
• 别名: [1-(3-cyclohexen-1-ylmethyl)-4-(2-phenoxyethyl)-4-piperidinyl]methanol

理论计算性质

JChem

• Acid pKa: 15.10178
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.029477522
• LogD (pH = 7.4): 0.772619
• Log P: 3.4412339
• 摩尔折射率: 100.5797 cm^3
• 极化性: 39.098396 Å^3
• 极化表面积: 32.7 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: 3
• 质子供体: 1
• Log P: 3.79
• LOG S: -3.71
• 极化表面积: 32.7 Å^2
• 可自由旋转的化学键: 7