1-[1-(3-aminopropanoyl)piperidin-4-yl]-N-(2-phenylethyl)piperidine-3-carboxamide

• ChemBase编号: 566738
• 分子式: C22H34N4O2
• 平均质量: 386.53096
• 单一同位素质量: 386.26817635
• SMILES: N1(CC(C(=O)NCCc2ccccc2)CCC1)C1CCN(C(=O)CCN)CC1
• Canonical SMILES: NCCC(=O)N1CCC(CC1)N1CCCC(C1)C(=O)NCCc1ccccc1
• InChI: InChI=1S/C22H34N4O2/c23-12-8-21(27)25-15-10-20(11-16-25)26-14-4-7-19(17-26)22(28)24-13-9-18-5-2-1-3-6-18/h1-3,5-6,19-20H,4,7-17,23H2,(H,24,28)
• InChIKey: YCXYKWQYZUFAEF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[1-(3-aminopropanoyl)piperidin-4-yl]-N-(2-phenylethyl)piperidine-3-carboxamide
• IUPAC传统名: 1-[1-(3-aminopropanoyl)piperidin-4-yl]-N-(2-phenylethyl)piperidine-3-carboxamide
• 别名: 1'-(3-aminopropanoyl)-N-(2-phenylethyl)-1,4'-bipiperidine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 15.829678
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -5.9073987
• LogD (pH = 7.4): -3.4115498
• Log P: 0.41563872
• 摩尔折射率: 112.0839 cm^3
• 极化性: 43.806004 Å^3
• 极化表面积: 78.67 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: 4
• 质子供体: 2
• Log P: 1.19
• LOG S: -3.03
• 极化表面积: 78.67 Å^2
• 可自由旋转的化学键: 7