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

• ChemBase编号: 520265
• 分子式: C22H29NO3
• 平均质量: 355.47056
• 单一同位素质量: 355.21474379
• SMILES: C(=O)([C@@H]1[C@H]2C=C[C@@H](C1)C2)N1CCC(CC1)(CO)CCOc1ccccc1
• Canonical SMILES: OCC1(CCOc2ccccc2)CCN(CC1)C(=O)[C@H]1C[C@H]2C[C@@H]1C=C2
• InChI: InChI=1S/C22H29NO3/c24-16-22(10-13-26-19-4-2-1-3-5-19)8-11-23(12-9-22)21(25)20-15-17-6-7-18(20)14-17/h1-7,17-18,20,24H,8-16H2/t17-,18+,20+/m1/s1
• InChIKey: OABDARXRXYAUPK-HBFSDRIKSA-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-phenoxyethyl)piperidin-4-yl}methanol
• IUPAC传统名: {1-[(1R,2S,4R)-bicyclo[2.2.1]hept-5-ene-2-carbonyl]-4-(2-phenoxyethyl)piperidin-4-yl}methanol
• 别名: [1-[(1R*,2S*,4R*)-bicyclo[2.2.1]hept-5-en-2-ylcarbonyl]-4-(2-phenoxyethyl)-4-piperidinyl]methanol

理论计算性质

JChem

• Acid pKa: 15.101733
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.3330886
• LogD (pH = 7.4): 2.3330908
• Log P: 2.3330908
• 摩尔折射率: 103.0021 cm^3
• 极化性: 39.869984 Å^3
• 极化表面积: 49.77 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: 3
• 质子供体: 1
• Log P: 1.7
• LOG S: -3.99
• 极化表面积: 49.77 Å^2
• 可自由旋转的化学键: 6