2-methoxy-1-{4-[2-(2-phenylethyl)piperidine-1-carbonyl]piperidin-1-yl}ethan-1-one

• ChemBase编号: 506020
• 分子式: C22H32N2O3
• 平均质量: 372.50108
• 单一同位素质量: 372.24129289
• SMILES: N1(C(=O)C2CCN(C(=O)COC)CC2)C(CCc2ccccc2)CCCC1
• Canonical SMILES: COCC(=O)N1CCC(CC1)C(=O)N1CCCCC1CCc1ccccc1
• InChI: InChI=1S/C22H32N2O3/c1-27-17-21(25)23-15-12-19(13-16-23)22(26)24-14-6-5-9-20(24)11-10-18-7-3-2-4-8-18/h2-4,7-8,19-20H,5-6,9-17H2,1H3
• InChIKey: CJAFBMUOGMXRDY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methoxy-1-{4-[2-(2-phenylethyl)piperidine-1-carbonyl]piperidin-1-yl}ethan-1-one
• IUPAC传统名: 2-methoxy-1-{4-[2-(2-phenylethyl)piperidine-1-carbonyl]piperidin-1-yl}ethanone
• 别名: 1-{[1-(methoxyacetyl)-4-piperidinyl]carbonyl}-2-(2-phenylethyl)piperidine

理论计算性质

JChem

• Acid pKa: 19.836779
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.3242962
• LogD (pH = 7.4): 2.3242986
• Log P: 2.3242986
• 摩尔折射率: 106.491 cm^3
• 极化性: 41.44403 Å^3
• 极化表面积: 49.85 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: 0
• Log P: 3.08
• LOG S: -4.55
• 极化表面积: 49.85 Å^2
• 可自由旋转的化学键: 6