1-[3-(prop-2-en-1-yloxy)benzoyl]-4-[4-(pyrrolidine-1-carbonyl)piperidin-1-yl]piperidine

• ChemBase编号: 453546
• 分子式: C25H35N3O3
• 平均质量: 425.5637
• 单一同位素质量: 425.267842
• SMILES: C(=O)(N1CCC(N2CCC(C(=O)N3CCCC3)CC2)CC1)c1cc(OCC=C)ccc1
• Canonical SMILES: C=CCOc1cccc(c1)C(=O)N1CCC(CC1)N1CCC(CC1)C(=O)N1CCCC1
• InChI: InChI=1S/C25H35N3O3/c1-2-18-31-23-7-5-6-21(19-23)25(30)28-16-10-22(11-17-28)26-14-8-20(9-15-26)24(29)27-12-3-4-13-27/h2,5-7,19-20,22H,1,3-4,8-18H2
• InChIKey: FNTGFJMTKLWFBK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[3-(prop-2-en-1-yloxy)benzoyl]-4-[4-(pyrrolidine-1-carbonyl)piperidin-1-yl]piperidine
• IUPAC传统名: 1-[3-(prop-2-en-1-yloxy)benzoyl]-4-[4-(pyrrolidine-1-carbonyl)piperidin-1-yl]piperidine
• 别名: 1'-[3-(allyloxy)benzoyl]-4-(1-pyrrolidinylcarbonyl)-1,4'-bipiperidine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -1.2795482
• LogD (pH = 7.4): 0.23613384
• Log P: 1.9909406
• 摩尔折射率: 123.5453 cm^3
• 极化性: 47.291027 Å^3
• 极化表面积: 53.09 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: 0.86
• LOG S: -3.24
• 极化表面积: 53.09 Å^2
• 可自由旋转的化学键: 6