1-{1-[1-(2-methoxyethyl)pyrrolidine-3-carbonyl]-4-phenylpiperidin-4-yl}ethan-1-one

• ChemBase编号: 724068
• 分子式: C21H30N2O3
• 平均质量: 358.4745
• 单一同位素质量: 358.22564283
• SMILES: C(=O)(C1CN(CC1)CCOC)N1CCC(CC1)(C(=O)C)c1ccccc1
• Canonical SMILES: COCCN1CCC(C1)C(=O)N1CCC(CC1)(C(=O)C)c1ccccc1
• InChI: InChI=1S/C21H30N2O3/c1-17(24)21(19-6-4-3-5-7-19)9-12-23(13-10-21)20(25)18-8-11-22(16-18)14-15-26-2/h3-7,18H,8-16H2,1-2H3
• InChIKey: ZHSPIFIOIUHBEY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{1-[1-(2-methoxyethyl)pyrrolidine-3-carbonyl]-4-phenylpiperidin-4-yl}ethan-1-one
• IUPAC传统名: 1-{1-[1-(2-methoxyethyl)pyrrolidine-3-carbonyl]-4-phenylpiperidin-4-yl}ethanone
• 别名: 1-(1-{[1-(2-methoxyethyl)-3-pyrrolidinyl]carbonyl}-4-phenyl-4-piperidinyl)ethanone

理论计算性质

JChem

• Acid pKa: 18.935667
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -1.1294253
• LogD (pH = 7.4): 0.6357804
• Log P: 1.6606073
• 摩尔折射率: 102.8031 cm^3
• 极化性: 39.990795 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: 4
• 质子供体: 0
• Log P: 1.6
• LOG S: -3.18
• 极化表面积: 49.85 Å^2
• 可自由旋转的化学键: 6