N-[2-(piperidin-1-yl)-2-(pyridin-3-yl)ethyl]-1-(propan-2-yl)piperidine-4-carboxamide

• ChemBase编号: 381821
• 分子式: C21H34N4O
• 平均质量: 358.52086
• 单一同位素质量: 358.27326173
• SMILES: N1(CCC(C(=O)NCC(N2CCCCC2)c2cnccc2)CC1)C(C)C
• Canonical SMILES: O=C(C1CCN(CC1)C(C)C)NCC(c1cccnc1)N1CCCCC1
• InChI: InChI=1S/C21H34N4O/c1-17(2)24-13-8-18(9-14-24)21(26)23-16-20(19-7-6-10-22-15-19)25-11-4-3-5-12-25/h6-7,10,15,17-18,20H,3-5,8-9,11-14,16H2,1-2H3,(H,23,26)
• InChIKey: XSVSJCSRFOHCFN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(piperidin-1-yl)-2-(pyridin-3-yl)ethyl]-1-(propan-2-yl)piperidine-4-carboxamide
• IUPAC传统名: 1-isopropyl-N-[2-(piperidin-1-yl)-2-(pyridin-3-yl)ethyl]piperidine-4-carboxamide
• 别名: 1-isopropyl-N-[2-(1-piperidinyl)-2-(3-pyridinyl)ethyl]-4-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 15.815903
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -3.6872637
• LogD (pH = 7.4): -0.6594321
• Log P: 1.8889749
• 摩尔折射率: 106.5433 cm^3
• 极化性: 41.702625 Å^3
• 极化表面积: 48.47 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: 4
• 质子供体: 1
• Log P: 1.61
• LOG S: -1.89
• 极化表面积: 48.47 Å^2
• 可自由旋转的化学键: 6