{1-[(1R,2S,4R)-bicyclo[2.2.1]hept-5-ene-2-carbonyl]-4-(2-phenylethyl)piperidin-4-yl}methanol

• ChemBase编号: 316632
• 分子式: C22H29NO2
• 平均质量: 339.47116
• 单一同位素质量: 339.21982917
• SMILES: C(=O)([C@@H]1[C@H]2C=C[C@@H](C1)C2)N1CCC(CC1)(CCc1ccccc1)CO
• Canonical SMILES: OCC1(CCN(CC1)C(=O)[C@H]1C[C@H]2C[C@@H]1C=C2)CCc1ccccc1
• InChI: InChI=1S/C22H29NO2/c24-16-22(9-8-17-4-2-1-3-5-17)10-12-23(13-11-22)21(25)20-15-18-6-7-19(20)14-18/h1-7,18-20,24H,8-16H2/t18-,19+,20+/m1/s1
• InChIKey: UVWKSFWAGXFZJU-AABGKKOBSA-N

名称和登记号

名称

• IUPAC标准名: {1-[(1R,2S,4R)-bicyclo[2.2.1]hept-5-ene-2-carbonyl]-4-(2-phenylethyl)piperidin-4-yl}methanol
• IUPAC传统名: {1-[(1R,2S,4R)-bicyclo[2.2.1]hept-5-ene-2-carbonyl]-4-(2-phenylethyl)piperidin-4-yl}methanol
• 别名: [1-[(1R*,2S*,4R*)-bicyclo[2.2.1]hept-5-en-2-ylcarbonyl]-4-(2-phenylethyl)-4-piperidinyl]methanol

理论计算性质

JChem

• Acid pKa: 15.105164
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 3.0139883
• LogD (pH = 7.4): 3.0139904
• Log P: 3.0139904
• 摩尔折射率: 101.5095 cm^3
• 极化性: 39.123848 Å^3
• 极化表面积: 40.54 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: 2
• 质子供体: 1
• Log P: 2.28
• LOG S: -4.2
• 极化表面积: 40.54 Å^2
• 可自由旋转的化学键: 5