2-ethoxy-1-{4-[2-(3-methoxyphenyl)pyrrolidine-1-carbonyl]piperidin-1-yl}ethan-1-one

• ChemBase编号: 565628
• 分子式: C21H30N2O4
• 平均质量: 374.4739
• 单一同位素质量: 374.22055745
• SMILES: N1(C(=O)C2CCN(C(=O)COCC)CC2)C(c2cc(OC)ccc2)CCC1
• Canonical SMILES: CCOCC(=O)N1CCC(CC1)C(=O)N1CCCC1c1cccc(c1)OC
• InChI: InChI=1S/C21H30N2O4/c1-3-27-15-20(24)22-12-9-16(10-13-22)21(25)23-11-5-8-19(23)17-6-4-7-18(14-17)26-2/h4,6-7,14,16,19H,3,5,8-13,15H2,1-2H3
• InChIKey: FWDFDDJMYBVCOL-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 19.824114
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.3456362
• LogD (pH = 7.4): 1.3456367
• Log P: 1.3456367
• 摩尔折射率: 103.7458 cm^3
• 极化性: 40.2875 Å^3
• 极化表面积: 59.08 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: 2.02
• LOG S: -3.65
• 极化表面积: 59.08 Å^2
• 可自由旋转的化学键: 6