4-{3-[(2-phenylethyl)carbamoyl]piperidin-1-yl}-N-(prop-2-en-1-yl)piperidine-1-carboxamide

• ChemBase编号: 371785
• 分子式: C23H34N4O2
• 平均质量: 398.54166
• 单一同位素质量: 398.26817635
• SMILES: C(=O)(N1CCC(N2CC(C(=O)NCCc3ccccc3)CCC2)CC1)NCC=C
• Canonical SMILES: C=CCNC(=O)N1CCC(CC1)N1CCCC(C1)C(=O)NCCc1ccccc1
• InChI: InChI=1S/C23H34N4O2/c1-2-13-25-23(29)26-16-11-21(12-17-26)27-15-6-9-20(18-27)22(28)24-14-10-19-7-4-3-5-8-19/h2-5,7-8,20-21H,1,6,9-18H2,(H,24,28)(H,25,29)
• InChIKey: MLGSDUDNPSFINE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{3-[(2-phenylethyl)carbamoyl]piperidin-1-yl}-N-(prop-2-en-1-yl)piperidine-1-carboxamide
• IUPAC传统名: 4-{3-[(2-phenylethyl)carbamoyl]piperidin-1-yl}-N-(prop-2-en-1-yl)piperidine-1-carboxamide
• 别名: N~1~'-allyl-N~3~-(2-phenylethyl)-1,4'-bipiperidine-1',3-dicarboxamide

理论计算性质

JChem

• Acid pKa: 15.187974
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -1.658288
• LogD (pH = 7.4): -0.36499387
• Log P: 1.7241361
• 摩尔折射率: 116.7609 cm^3
• 极化性: 45.015263 Å^3
• 极化表面积: 64.68 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: 2
• Log P: 2.19
• LOG S: -4.4
• 极化表面积: 64.68 Å^2
• 可自由旋转的化学键: 7