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

• ChemBase编号: 844087
• 分子式: C22H34N4O2
• 平均质量: 386.53096
• 单一同位素质量: 386.26817635
• SMILES: C(=O)(N1CCC(N2CC(C(=O)NCCc3ccccc3)CCC2)CC1)NCC
• Canonical SMILES: CCNC(=O)N1CCC(CC1)N1CCCC(C1)C(=O)NCCc1ccccc1
• InChI: InChI=1S/C22H34N4O2/c1-2-23-22(28)25-15-11-20(12-16-25)26-14-6-9-19(17-26)21(27)24-13-10-18-7-4-3-5-8-18/h3-5,7-8,19-20H,2,6,9-17H2,1H3,(H,23,28)(H,24,27)
• InChIKey: TUORGYLDLXVKSJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.298602
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -2.0327299
• LogD (pH = 7.4): -0.73943573
• Log P: 1.3496943
• 摩尔折射率: 112.3468 cm^3
• 极化性: 43.4141 Å^3
• 极化表面积: 64.68 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: 3
• 质子供体: 2
• Log P: 2.02
• LOG S: -4.18
• 极化表面积: 64.68 Å^2
• 可自由旋转的化学键: 5