1-{2-[4-(1-methylpiperidin-4-yl)morpholin-2-yl]ethyl}-3-(propan-2-yl)urea

• ChemBase编号: 372663
• 分子式: C16H32N4O2
• 平均质量: 312.45088
• 单一同位素质量: 312.25252628
• SMILES: N1(C2CCN(CC2)C)CC(OCC1)CCNC(=O)NC(C)C
• Canonical SMILES: CN1CCC(CC1)N1CCOC(C1)CCNC(=O)NC(C)C
• InChI: InChI=1S/C16H32N4O2/c1-13(2)18-16(21)17-7-4-15-12-20(10-11-22-15)14-5-8-19(3)9-6-14/h13-15H,4-12H2,1-3H3,(H2,17,18,21)
• InChIKey: MOFLQANCKXYIOM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{2-[4-(1-methylpiperidin-4-yl)morpholin-2-yl]ethyl}-3-(propan-2-yl)urea
• IUPAC传统名: 3-isopropyl-1-{2-[4-(1-methylpiperidin-4-yl)morpholin-2-yl]ethyl}urea
• 别名: N-isopropyl-N'-{2-[4-(1-methylpiperidin-4-yl)morpholin-2-yl]ethyl}urea

理论计算性质

JChem

• Acid pKa: 15.217407
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -4.269204
• LogD (pH = 7.4): -1.9589357
• Log P: -0.19642174
• 摩尔折射率: 89.1837 cm^3
• 极化性: 34.8336 Å^3
• 极化表面积: 56.84 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 0.33
• LOG S: -3.07
• 极化表面积: 56.84 Å^2
• 可自由旋转的化学键: 5