N-[2-(1-benzylpiperidin-4-yl)ethyl]-2-cyclopropyl-4-hydroxypyrimidine-5-carboxamide

• ChemBase编号: 539083
• 分子式: C22H28N4O2
• 平均质量: 380.48332
• 单一同位素质量: 380.22122616
• SMILES: n1c(c(C(=O)NCCC2CCN(Cc3ccccc3)CC2)cnc1C1CC1)O
• Canonical SMILES: O=C(c1cnc(nc1O)C1CC1)NCCC1CCN(CC1)Cc1ccccc1
• InChI: InChI=1S/C22H28N4O2/c27-21(19-14-24-20(18-6-7-18)25-22(19)28)23-11-8-16-9-12-26(13-10-16)15-17-4-2-1-3-5-17/h1-5,14,16,18H,6-13,15H2,(H,23,27)(H,24,25,28)
• InChIKey: LDHRROSVGLVGLP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(1-benzylpiperidin-4-yl)ethyl]-2-cyclopropyl-4-hydroxypyrimidine-5-carboxamide
• IUPAC传统名: N-[2-(1-benzylpiperidin-4-yl)ethyl]-2-cyclopropyl-4-hydroxypyrimidine-5-carboxamide
• 别名: N-[2-(1-benzylpiperidin-4-yl)ethyl]-2-cyclopropyl-4-hydroxypyrimidine-5-carboxamide

理论计算性质

JChem

• Acid pKa: 11.13411
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.39112025
• LogD (pH = 7.4): 1.8863274
• Log P: 3.815662
• 摩尔折射率: 110.5751 cm^3
• 极化性: 41.824123 Å^3
• 极化表面积: 78.35 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: 5
• 质子供体: 2
• Log P: 2.28
• LOG S: -3.92
• 极化表面积: 78.35 Å^2
• 可自由旋转的化学键: 7