{1-[(1R,2R,4R)-bicyclo[2.2.1]hept-5-ene-2-carbonyl]-4-[(3-methoxyphenyl)methyl]piperidin-4-yl}methanol

• ChemBase编号: 474942
• 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(Cc2cc(OC)ccc2)(CC1)CO
• Canonical SMILES: OCC1(CCN(CC1)C(=O)[C@@H]1C[C@H]2C[C@@H]1C=C2)Cc1cccc(c1)OC
• InChI: InChI=1S/C22H29NO3/c1-26-19-4-2-3-17(12-19)14-22(15-24)7-9-23(10-8-22)21(25)20-13-16-5-6-18(20)11-16/h2-6,12,16,18,20,24H,7-11,13-15H2,1H3/t16-,18+,20-/m1/s1
• InChIKey: DKXODHOPVDMTMV-IMFGXOCKSA-N

名称和登记号

名称

• IUPAC标准名: {1-[(1R,2R,4R)-bicyclo[2.2.1]hept-5-ene-2-carbonyl]-4-[(3-methoxyphenyl)methyl]piperidin-4-yl}methanol
• IUPAC传统名: {1-[(1R,2R,4R)-bicyclo[2.2.1]hept-5-ene-2-carbonyl]-4-[(3-methoxyphenyl)methyl]piperidin-4-yl}methanol
• 别名: [1-[(1R*,2R*,4R*)-bicyclo[2.2.1]hept-5-en-2-ylcarbonyl]-4-(3-methoxybenzyl)-4-piperidinyl]methanol

理论计算性质

JChem

• Acid pKa: 15.094913
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.4117482
• LogD (pH = 7.4): 2.4117506
• Log P: 2.4117506
• 摩尔折射率: 103.3717 cm^3
• 极化性: 39.791298 Å^3
• 极化表面积: 49.77 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: 3
• 质子供体: 1
• Log P: 1.67
• LOG S: -3.5
• 极化表面积: 49.77 Å^2
• 可自由旋转的化学键: 4