3-ethyl-1-({1-[1-(2-methylpropanoyl)piperidin-4-yl]piperidin-3-yl}methyl)urea

• ChemBase编号: 541634
• 分子式: C18H34N4O2
• 平均质量: 338.48816
• 单一同位素质量: 338.26817635
• SMILES: N1(C(=O)C(C)C)CCC(N2CC(CNC(=O)NCC)CCC2)CC1
• Canonical SMILES: CCNC(=O)NCC1CCCN(C1)C1CCN(CC1)C(=O)C(C)C
• InChI: InChI=1S/C18H34N4O2/c1-4-19-18(24)20-12-15-6-5-9-22(13-15)16-7-10-21(11-8-16)17(23)14(2)3/h14-16H,4-13H2,1-3H3,(H2,19,20,24)
• InChIKey: OYODGDMKZGGYCJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-ethyl-1-({1-[1-(2-methylpropanoyl)piperidin-4-yl]piperidin-3-yl}methyl)urea
• IUPAC传统名: 3-ethyl-1-({1-[1-(2-methylpropanoyl)piperidin-4-yl]piperidin-3-yl}methyl)urea
• 别名: N-ethyl-N'-[(1'-isobutyryl-1,4'-bipiperidin-3-yl)methyl]urea

理论计算性质

JChem

• Acid pKa: 15.3495245
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -2.849254
• LogD (pH = 7.4): -1.4033343
• Log P: 0.4665124
• 摩尔折射率: 96.7786 cm^3
• 极化性: 37.508564 Å^3
• 极化表面积: 64.68 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: 3
• 质子供体: 2
• Log P: 1.22
• LOG S: -2.71
• 极化表面积: 64.68 Å^2
• 可自由旋转的化学键: 5