3-methyl-1-[3-(4-methylpiperidine-1-carbonyl)phenyl]-3-(oxolan-3-ylmethyl)urea

• ChemBase编号: 822165
• 分子式: C20H29N3O3
• 平均质量: 359.46256
• 单一同位素质量: 359.2208918
• SMILES: C(=O)(N(CC1COCC1)C)Nc1cc(C(=O)N2CCC(CC2)C)ccc1
• Canonical SMILES: CC1CCN(CC1)C(=O)c1cccc(c1)NC(=O)N(CC1CCOC1)C
• InChI: InChI=1S/C20H29N3O3/c1-15-6-9-23(10-7-15)19(24)17-4-3-5-18(12-17)21-20(25)22(2)13-16-8-11-26-14-16/h3-5,12,15-16H,6-11,13-14H2,1-2H3,(H,21,25)
• InChIKey: BVNGVKDZXCPKMK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-methyl-1-[3-(4-methylpiperidine-1-carbonyl)phenyl]-3-(oxolan-3-ylmethyl)urea
• IUPAC传统名: 3-methyl-1-[3-(4-methylpiperidine-1-carbonyl)phenyl]-3-(oxolan-3-ylmethyl)urea
• 别名: N-methyl-N'-{3-[(4-methylpiperidin-1-yl)carbonyl]phenyl}-N-(tetrahydrofuran-3-ylmethyl)urea

理论计算性质

JChem

• Acid pKa: 13.084749
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.7789152
• LogD (pH = 7.4): 1.7789145
• Log P: 1.7789153
• 摩尔折射率: 103.5472 cm^3
• 极化性: 38.67681 Å^3
• 极化表面积: 61.88 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: 3
• 质子供体: 1
• Log P: 1.04
• LOG S: -2.71
• 极化表面积: 61.88 Å^2
• 可自由旋转的化学键: 4