1-{[1-(2-hydroxyethyl)piperidin-3-yl]methyl}-3-[2-(3-methoxyphenyl)phenyl]urea

• ChemBase编号: 315891
• 分子式: C22H29N3O3
• 平均质量: 383.48396
• 单一同位素质量: 383.2208918
• SMILES: C(=O)(Nc1c(c2cc(OC)ccc2)cccc1)NCC1CN(CCC1)CCO
• Canonical SMILES: OCCN1CCCC(C1)CNC(=O)Nc1ccccc1c1cccc(c1)OC
• InChI: InChI=1S/C22H29N3O3/c1-28-19-8-4-7-18(14-19)20-9-2-3-10-21(20)24-22(27)23-15-17-6-5-11-25(16-17)12-13-26/h2-4,7-10,14,17,26H,5-6,11-13,15-16H2,1H3,(H2,23,24,27)
• InChIKey: XPCTUVDTEQFDQU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{[1-(2-hydroxyethyl)piperidin-3-yl]methyl}-3-[2-(3-methoxyphenyl)phenyl]urea
• IUPAC传统名: 1-{[1-(2-hydroxyethyl)piperidin-3-yl]methyl}-3-[2-(3-methoxyphenyl)phenyl]urea
• 别名: N-{[1-(2-hydroxyethyl)piperidin-3-yl]methyl}-N'-(3'-methoxybiphenyl-2-yl)urea

理论计算性质

JChem

• Acid pKa: 12.91181
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): -0.61454076
• LogD (pH = 7.4): 1.0825886
• Log P: 2.4295025
• 摩尔折射率: 112.5564 cm^3
• 极化性: 44.126118 Å^3
• 极化表面积: 73.83 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 3
• Log P: 3.19
• LOG S: -4.72
• 极化表面积: 73.83 Å^2
• 可自由旋转的化学键: 7