3-[2-(4-hydroxypiperidin-1-yl)ethyl]-1-[3-(3-methoxyphenyl)phenyl]urea

• ChemBase编号: 416890
• 分子式: C21H27N3O3
• 平均质量: 369.45738
• 单一同位素质量: 369.20524174
• SMILES: C(=O)(Nc1cc(c2cc(OC)ccc2)ccc1)NCCN1CCC(CC1)O
• Canonical SMILES: COc1cccc(c1)c1cccc(c1)NC(=O)NCCN1CCC(CC1)O
• InChI: InChI=1S/C21H27N3O3/c1-27-20-7-3-5-17(15-20)16-4-2-6-18(14-16)23-21(26)22-10-13-24-11-8-19(25)9-12-24/h2-7,14-15,19,25H,8-13H2,1H3,(H2,22,23,26)
• InChIKey: IFCBCMCFRHIKIM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[2-(4-hydroxypiperidin-1-yl)ethyl]-1-[3-(3-methoxyphenyl)phenyl]urea
• IUPAC传统名: 3-[2-(4-hydroxypiperidin-1-yl)ethyl]-1-[3-(3-methoxyphenyl)phenyl]urea
• 别名: N-[2-(4-hydroxypiperidin-1-yl)ethyl]-N'-(3'-methoxybiphenyl-3-yl)urea

理论计算性质

JChem

• Acid pKa: 13.4234085
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): -0.36957157
• LogD (pH = 7.4): 1.3657929
• Log P: 1.9273449
• 摩尔折射率: 107.8372 cm^3
• 极化性: 42.279102 Å^3
• 极化表面积: 73.83 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 3
• Log P: 2.2
• LOG S: -3.77
• 极化表面积: 73.83 Å^2
• 可自由旋转的化学键: 6