1-[4-(3-methylpiperidine-1-carbonyl)phenyl]-3-[2-(2-oxoimidazolidin-1-yl)ethyl]urea

• ChemBase编号: 572146
• 分子式: C19H27N5O3
• 平均质量: 373.44938
• 单一同位素质量: 373.21138975
• SMILES: N1(C(=O)c2ccc(NC(=O)NCCN3C(=O)NCC3)cc2)CC(CCC1)C
• Canonical SMILES: CC1CCCN(C1)C(=O)c1ccc(cc1)NC(=O)NCCN1CCNC1=O
• InChI: InChI=1S/C19H27N5O3/c1-14-3-2-10-24(13-14)17(25)15-4-6-16(7-5-15)22-18(26)20-8-11-23-12-9-21-19(23)27/h4-7,14H,2-3,8-13H2,1H3,(H,21,27)(H2,20,22,26)
• InChIKey: SYVYPZMDDFNUIQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[4-(3-methylpiperidine-1-carbonyl)phenyl]-3-[2-(2-oxoimidazolidin-1-yl)ethyl]urea
• IUPAC传统名: 1-[4-(3-methylpiperidine-1-carbonyl)phenyl]-3-[2-(2-oxoimidazolidin-1-yl)ethyl]urea
• 别名: N-{4-[(3-methylpiperidin-1-yl)carbonyl]phenyl}-N'-[2-(2-oxoimidazolidin-1-yl)ethyl]urea

理论计算性质

JChem

• Acid pKa: 12.869321
• 质子受体: 3
• 质子供体: 3
• LogD (pH = 5.5): 0.5785623
• LogD (pH = 7.4): 0.5785612
• Log P: 0.57856256
• 摩尔折射率: 103.8745 cm^3
• 极化性: 38.524426 Å^3
• 极化表面积: 93.78 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: 3
• Log P: 0.93
• LOG S: -2.72
• 极化表面积: 93.78 Å^2
• 可自由旋转的化学键: 5