N-benzyl-1-[1-(2-ethylbutanoyl)piperidin-4-yl]piperidine-3-carboxamide

• ChemBase编号: 676419
• 分子式: C24H37N3O2
• 平均质量: 399.56948
• 单一同位素质量: 399.28857744
• SMILES: N1(C(=O)C(CC)CC)CCC(N2CC(C(=O)NCc3ccccc3)CCC2)CC1
• Canonical SMILES: CCC(C(=O)N1CCC(CC1)N1CCCC(C1)C(=O)NCc1ccccc1)CC
• InChI: InChI=1S/C24H37N3O2/c1-3-20(4-2)24(29)26-15-12-22(13-16-26)27-14-8-11-21(18-27)23(28)25-17-19-9-6-5-7-10-19/h5-7,9-10,20-22H,3-4,8,11-18H2,1-2H3,(H,25,28)
• InChIKey: BZYPBIHSVAYDKF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.617259
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.44612515
• LogD (pH = 7.4): 0.8143901
• Log P: 2.946754
• 摩尔折射率: 117.6732 cm^3
• 极化性: 45.96385 Å^3
• 极化表面积: 52.65 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: 1
• Log P: 2.5
• LOG S: -3.75
• 极化表面积: 52.65 Å^2
• 可自由旋转的化学键: 5