2-(1-ethylpiperidin-4-yl)-N-[2-(piperidin-1-yl)-2-(pyridin-3-yl)ethyl]acetamide

• ChemBase编号: 854377
• 分子式: C21H34N4O
• 平均质量: 358.52086
• 单一同位素质量: 358.27326173
• SMILES: N1(C(CNC(=O)CC2CCN(CC2)CC)c2cnccc2)CCCCC1
• Canonical SMILES: CCN1CCC(CC1)CC(=O)NCC(c1cccnc1)N1CCCCC1
• InChI: InChI=1S/C21H34N4O/c1-2-24-13-8-18(9-14-24)15-21(26)23-17-20(19-7-6-10-22-16-19)25-11-4-3-5-12-25/h6-7,10,16,18,20H,2-5,8-9,11-15,17H2,1H3,(H,23,26)
• InChIKey: BXWYDLBSCWTLLW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(1-ethylpiperidin-4-yl)-N-[2-(piperidin-1-yl)-2-(pyridin-3-yl)ethyl]acetamide
• IUPAC传统名: 2-(1-ethylpiperidin-4-yl)-N-[2-(piperidin-1-yl)-2-(pyridin-3-yl)ethyl]acetamide
• 别名: 2-(1-ethyl-4-piperidinyl)-N-[2-(1-piperidinyl)-2-(3-pyridinyl)ethyl]acetamide

理论计算性质

JChem

• Acid pKa: 15.868295
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -3.8431978
• LogD (pH = 7.4): -0.54142183
• Log P: 1.6610014
• 摩尔折射率: 106.6996 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: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.53
• LOG S: -1.82
• 极化表面积: 48.47 Å^2
• 可自由旋转的化学键: 7