N-[2-(1-ethylpiperidin-4-yl)ethyl]-2-{1-[(5-methylfuran-2-yl)methyl]-3-oxopiperazin-2-yl}acetamide

• ChemBase编号: 818472
• 分子式: C21H34N4O3
• 平均质量: 390.51966
• 单一同位素质量: 390.26309097
• SMILES: N1(C(C(=O)NCC1)CC(=O)NCCC1CCN(CC1)CC)Cc1oc(cc1)C
• Canonical SMILES: CCN1CCC(CC1)CCNC(=O)CC1C(=O)NCCN1Cc1ccc(o1)C
• InChI: InChI=1S/C21H34N4O3/c1-3-24-11-7-17(8-12-24)6-9-22-20(26)14-19-21(27)23-10-13-25(19)15-18-5-4-16(2)28-18/h4-5,17,19H,3,6-15H2,1-2H3,(H,22,26)(H,23,27)
• InChIKey: FOKASHFOFXRAFU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(1-ethylpiperidin-4-yl)ethyl]-2-{1-[(5-methylfuran-2-yl)methyl]-3-oxopiperazin-2-yl}acetamide
• IUPAC传统名: N-[2-(1-ethylpiperidin-4-yl)ethyl]-2-{1-[(5-methylfuran-2-yl)methyl]-3-oxopiperazin-2-yl}acetamide
• 别名: N-[2-(1-ethyl-4-piperidinyl)ethyl]-2-{1-[(5-methyl-2-furyl)methyl]-3-oxo-2-piperazinyl}acetamide

理论计算性质

JChem

• Acid pKa: 13.823872
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -3.6497812
• LogD (pH = 7.4): -1.7913228
• Log P: 0.4521579
• 摩尔折射率: 109.9197 cm^3
• 极化性: 42.443123 Å^3
• 极化表面积: 77.82 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 2.31
• LOG S: -1.26
• 极化表面积: 77.82 Å^2
• 可自由旋转的化学键: 7