1-[(1R)-2-hydroxy-1-phenylethyl]-3-[3-(4-methylpiperidine-1-carbonyl)phenyl]urea

• ChemBase编号: 331241
• 分子式: C22H27N3O3
• 平均质量: 381.46808
• 单一同位素质量: 381.20524174
• SMILES: C(=O)(N1CCC(CC1)C)c1cc(NC(=O)N[C@H](c2ccccc2)CO)ccc1
• Canonical SMILES: OC[C@@H](c1ccccc1)NC(=O)Nc1cccc(c1)C(=O)N1CCC(CC1)C
• InChI: InChI=1S/C22H27N3O3/c1-16-10-12-25(13-11-16)21(27)18-8-5-9-19(14-18)23-22(28)24-20(15-26)17-6-3-2-4-7-17/h2-9,14,16,20,26H,10-13,15H2,1H3,(H2,23,24,28)/t20-/m0/s1
• InChIKey: UZGKHHPAKDKVLS-FQEVSTJZSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.146316
• 质子受体: 3
• 质子供体: 3
• LogD (pH = 5.5): 2.6306024
• LogD (pH = 7.4): 2.630602
• Log P: 2.6306026
• 摩尔折射率: 110.6319 cm^3
• 极化性: 41.54729 Å^3
• 极化表面积: 81.67 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: 2.44
• LOG S: -4.07
• 极化表面积: 81.67 Å^2
• 可自由旋转的化学键: 5