N-[1-(carbamoylmethyl)piperidin-4-yl]-4-hydroxy-2-(phenoxymethyl)pyrimidine-5-carboxamide

• ChemBase编号: 779004
• 分子式: C19H23N5O4
• 平均质量: 385.41702
• 单一同位素质量: 385.17500424
• SMILES: c1(C(=O)NC2CCN(CC(=O)N)CC2)c(nc(nc1)COc1ccccc1)O
• Canonical SMILES: NC(=O)CN1CCC(CC1)NC(=O)c1cnc(nc1O)COc1ccccc1
• InChI: InChI=1S/C19H23N5O4/c20-16(25)11-24-8-6-13(7-9-24)22-18(26)15-10-21-17(23-19(15)27)12-28-14-4-2-1-3-5-14/h1-5,10,13H,6-9,11-12H2,(H2,20,25)(H,22,26)(H,21,23,27)
• InChIKey: WBIYMUPMWHVBFG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[1-(carbamoylmethyl)piperidin-4-yl]-4-hydroxy-2-(phenoxymethyl)pyrimidine-5-carboxamide
• IUPAC传统名: N-[1-(carbamoylmethyl)piperidin-4-yl]-4-hydroxy-2-(phenoxymethyl)pyrimidine-5-carboxamide
• 别名: N-[1-(2-amino-2-oxoethyl)piperidin-4-yl]-4-hydroxy-2-(phenoxymethyl)pyrimidine-5-carboxamide

理论计算性质

JChem

• Acid pKa: 10.575541
• 质子受体: 7
• 质子供体: 3
• LogD (pH = 5.5): -0.57775486
• LogD (pH = 7.4): 0.7027957
• Log P: 0.81947607
• 摩尔折射率: 102.9362 cm^3
• 极化性: 39.049713 Å^3
• 极化表面积: 130.67 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: 7
• 质子供体: 3
• Log P: -0.16
• LOG S: -3.18
• 极化表面积: 130.67 Å^2
• 可自由旋转的化学键: 7