N-[2-(dimethylamino)-2-(5-methylfuran-2-yl)ethyl]-2-(1-ethylpiperidin-4-yl)acetamide

• ChemBase编号: 712440
• 分子式: C18H31N3O2
• 平均质量: 321.45764
• 单一同位素质量: 321.24162725
• SMILES: c1(oc(cc1)C)C(CNC(=O)CC1CCN(CC1)CC)N(C)C
• Canonical SMILES: CCN1CCC(CC1)CC(=O)NCC(c1ccc(o1)C)N(C)C
• InChI: InChI=1S/C18H31N3O2/c1-5-21-10-8-15(9-11-21)12-18(22)19-13-16(20(3)4)17-7-6-14(2)23-17/h6-7,15-16H,5,8-13H2,1-4H3,(H,19,22)
• InChIKey: RXLVZXKKKUFJNY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(dimethylamino)-2-(5-methylfuran-2-yl)ethyl]-2-(1-ethylpiperidin-4-yl)acetamide
• IUPAC传统名: N-[2-(dimethylamino)-2-(5-methylfuran-2-yl)ethyl]-2-(1-ethylpiperidin-4-yl)acetamide
• 别名: N-[2-(dimethylamino)-2-(5-methyl-2-furyl)ethyl]-2-(1-ethyl-4-piperidinyl)acetamide

理论计算性质

JChem

• Acid pKa: 15.725559
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -3.997655
• LogD (pH = 7.4): -0.7623017
• Log P: 1.2881156
• 摩尔折射率: 94.2551 cm^3
• 极化性: 36.426327 Å^3
• 极化表面积: 48.72 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: 2.11
• LOG S: -3.35
• 极化表面积: 48.72 Å^2
• 可自由旋转的化学键: 7