2-ethoxy-1-[4-(3-methyl-3-phenylpiperidine-1-carbonyl)piperidin-1-yl]ethan-1-one

• ChemBase编号: 507227
• 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)COCC)CC2)CC(c2ccccc2)(CCC1)C
• Canonical SMILES: CCOCC(=O)N1CCC(CC1)C(=O)N1CCCC(C1)(C)c1ccccc1
• InChI: InChI=1S/C22H32N2O3/c1-3-27-16-20(25)23-14-10-18(11-15-23)21(26)24-13-7-12-22(2,17-24)19-8-5-4-6-9-19/h4-6,8-9,18H,3,7,10-17H2,1-2H3
• InChIKey: JXOGHYXBZHVPOY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-ethoxy-1-[4-(3-methyl-3-phenylpiperidine-1-carbonyl)piperidin-1-yl]ethan-1-one
• IUPAC传统名: 2-ethoxy-1-[4-(3-methyl-3-phenylpiperidine-1-carbonyl)piperidin-1-yl]ethanone
• 别名: 1-{[1-(ethoxyacetyl)piperidin-4-yl]carbonyl}-3-methyl-3-phenylpiperidine

理论计算性质

JChem

• Acid pKa: 19.824114
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.040413
• LogD (pH = 7.4): 2.040414
• Log P: 2.040414
• 摩尔折射率: 106.5655 cm^3
• 极化性: 41.442947 Å^3
• 极化表面积: 49.85 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: 0
• Log P: 3.2
• LOG S: -4.6
• 极化表面积: 49.85 Å^2
• 可自由旋转的化学键: 5