3-(6-methoxypyridin-3-yl)-1-[2-(3-phenylpiperidin-1-yl)ethyl]urea

• ChemBase编号: 700439
• 分子式: C20H26N4O2
• 平均质量: 354.44604
• 单一同位素质量: 354.20557609
• SMILES: C(=O)(Nc1cnc(cc1)OC)NCCN1CC(c2ccccc2)CCC1
• Canonical SMILES: COc1ccc(cn1)NC(=O)NCCN1CCCC(C1)c1ccccc1
• InChI: InChI=1S/C20H26N4O2/c1-26-19-10-9-18(14-22-19)23-20(25)21-11-13-24-12-5-8-17(15-24)16-6-3-2-4-7-16/h2-4,6-7,9-10,14,17H,5,8,11-13,15H2,1H3,(H2,21,23,25)
• InChIKey: IKMUIUDHGGLPSD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(6-methoxypyridin-3-yl)-1-[2-(3-phenylpiperidin-1-yl)ethyl]urea
• IUPAC传统名: 3-(6-methoxypyridin-3-yl)-1-[2-(3-phenylpiperidin-1-yl)ethyl]urea
• 别名: N-(6-methoxypyridin-3-yl)-N'-[2-(3-phenylpiperidin-1-yl)ethyl]urea

理论计算性质

JChem

• Acid pKa: 12.568297
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.107444055
• LogD (pH = 7.4): 1.6572207
• Log P: 2.687988
• 摩尔折射率: 103.8419 cm^3
• 极化性: 39.329628 Å^3
• 极化表面积: 66.49 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: 2
• Log P: 3.36
• LOG S: -4.65
• 极化表面积: 66.49 Å^2
• 可自由旋转的化学键: 6