1-(3-methoxyphenyl)-3-{[1-(oxan-4-yl)piperidin-3-yl]methyl}urea

• ChemBase编号: 828964
• 分子式: C19H29N3O3
• 平均质量: 347.45186
• 单一同位素质量: 347.2208918
• SMILES: N1(CC(CNC(=O)Nc2cc(OC)ccc2)CCC1)C1CCOCC1
• Canonical SMILES: COc1cccc(c1)NC(=O)NCC1CCCN(C1)C1CCOCC1
• InChI: InChI=1S/C19H29N3O3/c1-24-18-6-2-5-16(12-18)21-19(23)20-13-15-4-3-9-22(14-15)17-7-10-25-11-8-17/h2,5-6,12,15,17H,3-4,7-11,13-14H2,1H3,(H2,20,21,23)
• InChIKey: PBLHKCJWSVHFNV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(3-methoxyphenyl)-3-{[1-(oxan-4-yl)piperidin-3-yl]methyl}urea
• IUPAC传统名: 1-(3-methoxyphenyl)-3-{[1-(oxan-4-yl)piperidin-3-yl]methyl}urea
• 别名: N-(3-methoxyphenyl)-N'-{[1-(tetrahydro-2H-pyran-4-yl)piperidin-3-yl]methyl}urea

理论计算性质

JChem

• Acid pKa: 13.160568
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.9897127
• LogD (pH = 7.4): -0.84832186
• Log P: 1.4335651
• 摩尔折射率: 99.6034 cm^3
• 极化性: 38.040916 Å^3
• 极化表面积: 62.83 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: 4.0
• LOG S: -5.15
• 极化表面积: 62.83 Å^2
• 可自由旋转的化学键: 5