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

• ChemBase编号: 608129
• 分子式: C22H30N2O3
• 平均质量: 370.4852
• 单一同位素质量: 370.22564283
• SMILES: N1(C(=O)c2cc(OCC=C)ccc2)CC(CCC(=O)N2CCCC2)CCC1
• Canonical SMILES: C=CCOc1cccc(c1)C(=O)N1CCCC(C1)CCC(=O)N1CCCC1
• InChI: InChI=1S/C22H30N2O3/c1-2-15-27-20-9-5-8-19(16-20)22(26)24-14-6-7-18(17-24)10-11-21(25)23-12-3-4-13-23/h2,5,8-9,16,18H,1,3-4,6-7,10-15,17H2
• InChIKey: FPAJCNRYYYUGGX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{1-[3-(prop-2-en-1-yloxy)benzoyl]piperidin-3-yl}-1-(pyrrolidin-1-yl)propan-1-one
• IUPAC传统名: 3-{1-[3-(prop-2-en-1-yloxy)benzoyl]piperidin-3-yl}-1-(pyrrolidin-1-yl)propan-1-one
• 别名: 1-[3-(allyloxy)benzoyl]-3-[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): 2.675258
• LogD (pH = 7.4): 2.6752584
• Log P: 2.6752584
• 摩尔折射率: 107.1933 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: -3.69
• 极化表面积: 49.85 Å^2
• 可自由旋转的化学键: 7