3-[3-(4-methylpiperazine-1-carbonyl)phenyl]-1-(oxan-4-ylmethyl)urea

• ChemBase编号: 865686
• 分子式: C19H28N4O3
• 平均质量: 360.45062
• 单一同位素质量: 360.21614078
• SMILES: C(=O)(N1CCN(CC1)C)c1cc(NC(=O)NCC2CCOCC2)ccc1
• Canonical SMILES: CN1CCN(CC1)C(=O)c1cccc(c1)NC(=O)NCC1CCOCC1
• InChI: InChI=1S/C19H28N4O3/c1-22-7-9-23(10-8-22)18(24)16-3-2-4-17(13-16)21-19(25)20-14-15-5-11-26-12-6-15/h2-4,13,15H,5-12,14H2,1H3,(H2,20,21,25)
• InChIKey: MTTDTGYHGAQKBC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[3-(4-methylpiperazine-1-carbonyl)phenyl]-1-(oxan-4-ylmethyl)urea
• IUPAC传统名: 3-[3-(4-methylpiperazine-1-carbonyl)phenyl]-1-(oxan-4-ylmethyl)urea
• 别名: N-{3-[(4-methylpiperazin-1-yl)carbonyl]phenyl}-N'-(tetrahydro-2H-pyran-4-ylmethyl)urea

理论计算性质

JChem

• Acid pKa: 13.215214
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.6802383
• LogD (pH = 7.4): 0.5642194
• Log P: 0.66798556
• 摩尔折射率: 102.7098 cm^3
• 极化性: 38.368458 Å^3
• 极化表面积: 73.91 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 0.03
• LOG S: -3.16
• 极化表面积: 73.91 Å^2
• 可自由旋转的化学键: 4