3-{1-[3-(prop-2-en-1-yloxy)benzoyl]piperidin-4-yl}-1-(pyrrolidin-1-yl)propan-1-one

• ChemBase编号: 459285
• 分子式: C22H30N2O3
• 平均质量: 370.4852
• 单一同位素质量: 370.22564283
• SMILES: C(=O)(N1CCC(CCC(=O)N2CCCC2)CC1)c1cc(OCC=C)ccc1
• Canonical SMILES: C=CCOc1cccc(c1)C(=O)N1CCC(CC1)CCC(=O)N1CCCC1
• InChI: InChI=1S/C22H30N2O3/c1-2-16-27-20-7-5-6-19(17-20)22(26)24-14-10-18(11-15-24)8-9-21(25)23-12-3-4-13-23/h2,5-7,17-18H,1,3-4,8-16H2
• InChIKey: ZAQWSGMDYCBIMR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{1-[3-(prop-2-en-1-yloxy)benzoyl]piperidin-4-yl}-1-(pyrrolidin-1-yl)propan-1-one
• IUPAC传统名: 3-{1-[3-(prop-2-en-1-yloxy)benzoyl]piperidin-4-yl}-1-(pyrrolidin-1-yl)propan-1-one
• 别名: 1-[3-(allyloxy)benzoyl]-4-[3-oxo-3-(1-pyrrolidinyl)propyl]piperidine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.597304
• LogD (pH = 7.4): 2.5973046
• Log P: 2.5973046
• 摩尔折射率: 107.2703 cm^3
• 极化性: 40.96804 Å^3
• 极化表面积: 49.85 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.04
• LOG S: -4.23
• 极化表面积: 49.85 Å^2
• 可自由旋转的化学键: 7