(1-{[(1R,5S)-6,6-dimethylbicyclo[3.1.1]hept-2-en-2-yl]methyl}-4-(2-phenoxyethyl)piperidin-4-yl)methanol

• ChemBase编号: 443630
• 分子式: C24H35NO2
• 平均质量: 369.5402
• 单一同位素质量: 369.26677937
• SMILES: [C@H]12C(=CC[C@H](C1(C)C)C2)CN1CCC(CC1)(CO)CCOc1ccccc1
• Canonical SMILES: OCC1(CCOc2ccccc2)CCN(CC1)CC1=CC[C@H]2C[C@@H]1C2(C)C
• InChI: InChI=1S/C24H35NO2/c1-23(2)20-9-8-19(22(23)16-20)17-25-13-10-24(18-26,11-14-25)12-15-27-21-6-4-3-5-7-21/h3-8,20,22,26H,9-18H2,1-2H3/t20-,22-/m0/s1
• InChIKey: MDVSSDSTUIFSDF-UNMCSNQZSA-N

名称和登记号

名称

• IUPAC标准名: (1-{[(1R,5S)-6,6-dimethylbicyclo[3.1.1]hept-2-en-2-yl]methyl}-4-(2-phenoxyethyl)piperidin-4-yl)methanol
• IUPAC传统名: (1-{[(1R,5S)-6,6-dimethylbicyclo[3.1.1]hept-2-en-2-yl]methyl}-4-(2-phenoxyethyl)piperidin-4-yl)methanol
• 别名: [1-{[(1R,5S)-6,6-dimethylbicyclo[3.1.1]hept-2-en-2-yl]methyl}-4-(2-phenoxyethyl)-4-piperidinyl]methanol

理论计算性质

JChem

• Acid pKa: 15.101776
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.36912036
• LogD (pH = 7.4): 1.7248895
• Log P: 3.7283397
• 摩尔折射率: 111.9538 cm^3
• 极化性: 43.8982 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: 4.96
• LOG S: -4.25
• 极化表面积: 32.7 Å^2
• 可自由旋转的化学键: 7