4-hydroxy-N-[1-(oxolan-2-ylmethyl)piperidin-4-yl]-2-phenylpyrimidine-5-carboxamide

• ChemBase编号: 780610
• 分子式: C21H26N4O3
• 平均质量: 382.45614
• 单一同位素质量: 382.20049071
• SMILES: n1c(c(C(=O)NC2CCN(CC3OCCC3)CC2)cnc1c1ccccc1)O
• Canonical SMILES: O=C(c1cnc(nc1O)c1ccccc1)NC1CCN(CC1)CC1CCCO1
• InChI: InChI=1S/C21H26N4O3/c26-20(18-13-22-19(24-21(18)27)15-5-2-1-3-6-15)23-16-8-10-25(11-9-16)14-17-7-4-12-28-17/h1-3,5-6,13,16-17H,4,7-12,14H2,(H,23,26)(H,22,24,27)
• InChIKey: WSQUUUZFXMJCJH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-hydroxy-N-[1-(oxolan-2-ylmethyl)piperidin-4-yl]-2-phenylpyrimidine-5-carboxamide
• IUPAC传统名: 4-hydroxy-N-[1-(oxolan-2-ylmethyl)piperidin-4-yl]-2-phenylpyrimidine-5-carboxamide
• 别名: 4-hydroxy-2-phenyl-N-[1-(tetrahydrofuran-2-ylmethyl)piperidin-4-yl]pyrimidine-5-carboxamide

理论计算性质

JChem

• Acid pKa: 10.841743
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -0.13015287
• LogD (pH = 7.4): 1.6483481
• Log P: 2.7591276
• 摩尔折射率: 118.1087 cm^3
• 极化性: 41.4389 Å^3
• 极化表面积: 87.58 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: 6
• 质子供体: 2
• Log P: 1.42
• LOG S: -3.2
• 极化表面积: 87.58 Å^2
• 可自由旋转的化学键: 5