3-(2-fluoro-4-methoxyphenyl)-1-[1-(pyridin-3-ylmethyl)piperidin-4-yl]urea

• ChemBase编号: 691296
• 分子式: C19H23FN4O2
• 平均质量: 358.4099232
• 单一同位素质量: 358.18050422
• SMILES: C(=O)(Nc1c(cc(cc1)OC)F)NC1CCN(Cc2cnccc2)CC1
• Canonical SMILES: COc1ccc(c(c1)F)NC(=O)NC1CCN(CC1)Cc1cccnc1
• InChI: InChI=1S/C19H23FN4O2/c1-26-16-4-5-18(17(20)11-16)23-19(25)22-15-6-9-24(10-7-15)13-14-3-2-8-21-12-14/h2-5,8,11-12,15H,6-7,9-10,13H2,1H3,(H2,22,23,25)
• InChIKey: VIERSHUGDYCLMQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(2-fluoro-4-methoxyphenyl)-1-[1-(pyridin-3-ylmethyl)piperidin-4-yl]urea
• IUPAC传统名: 3-(2-fluoro-4-methoxyphenyl)-1-[1-(pyridin-3-ylmethyl)piperidin-4-yl]urea
• 别名: N-(2-fluoro-4-methoxyphenyl)-N'-[1-(pyridin-3-ylmethyl)piperidin-4-yl]urea

理论计算性质

JChem

• Acid pKa: 11.735838
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.77436274
• LogD (pH = 7.4): 0.97980034
• Log P: 1.6197242
• 摩尔折射率: 99.0808 cm^3
• 极化性: 37.233936 Å^3
• 极化表面积: 66.49 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: 1.3
• LOG S: -1.62
• 极化表面积: 66.49 Å^2
• 可自由旋转的化学键: 5