1-{4-[3-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]piperidin-1-yl}ethan-1-one

• ChemBase编号: 728805
• 分子式: C19H28N2O3
• 平均质量: 332.43722
• 单一同位素质量: 332.20999277
• SMILES: N1(CC(c2c(ccc(c2)OC)OC)CC1)C1CCN(C(=O)C)CC1
• Canonical SMILES: COc1ccc(cc1C1CCN(C1)C1CCN(CC1)C(=O)C)OC
• InChI: InChI=1S/C19H28N2O3/c1-14(22)20-10-7-16(8-11-20)21-9-6-15(13-21)18-12-17(23-2)4-5-19(18)24-3/h4-5,12,15-16H,6-11,13H2,1-3H3
• InChIKey: IPWMBAHNFYUDNV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{4-[3-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]piperidin-1-yl}ethan-1-one
• IUPAC传统名: 1-{4-[3-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]piperidin-1-yl}ethanone
• 别名: 1-acetyl-4-[3-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]piperidine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -2.181328
• LogD (pH = 7.4): -0.60090214
• Log P: 1.0331017
• 摩尔折射率: 94.7444 cm^3
• 极化性: 36.81914 Å^3
• 极化表面积: 42.01 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 0.39
• LOG S: -1.95
• 极化表面积: 42.01 Å^2
• 可自由旋转的化学键: 4