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

• ChemBase编号: 408901
• 分子式: C24H38N4O2
• 平均质量: 414.58412
• 单一同位素质量: 414.29947648
• SMILES: C(=O)(N1CCC(N2CC(C(=O)NCCc3ccccc3)CCC2)CC1)NC(C)(C)C
• Canonical SMILES: O=C(C1CCCN(C1)C1CCN(CC1)C(=O)NC(C)(C)C)NCCc1ccccc1
• InChI: InChI=1S/C24H38N4O2/c1-24(2,3)26-23(30)27-16-12-21(13-17-27)28-15-7-10-20(18-28)22(29)25-14-11-19-8-5-4-6-9-19/h4-6,8-9,20-21H,7,10-18H2,1-3H3,(H,25,29)(H,26,30)
• InChIKey: QZMLAPILGLLVRR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.209136
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -1.3355783
• LogD (pH = 7.4): -0.042284057
• Log P: 2.046846
• 摩尔折射率: 121.4038 cm^3
• 极化性: 47.09827 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: 3.06
• LOG S: -4.83
• 极化表面积: 64.68 Å^2
• 可自由旋转的化学键: 6