2-(4-hydroxy-4-phenylpiperidin-1-yl)-3H,4H,5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-one

• ChemBase编号: 754685
• 分子式: C19H24N4O2
• 平均质量: 340.41946
• 单一同位素质量: 340.18992603
• SMILES: c1([nH]c(=O)c2c(n1)CCNCC2)N1CCC(CC1)(c1ccccc1)O
• Canonical SMILES: O=c1[nH]c(nc2c1CCNCC2)N1CCC(CC1)(O)c1ccccc1
• InChI: InChI=1S/C19H24N4O2/c24-17-15-6-10-20-11-7-16(15)21-18(22-17)23-12-8-19(25,9-13-23)14-4-2-1-3-5-14/h1-5,20,25H,6-13H2,(H,21,22,24)
• InChIKey: HAZGDLNXANRRNS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(4-hydroxy-4-phenylpiperidin-1-yl)-3H,4H,5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-one
• IUPAC传统名: 2-(4-hydroxy-4-phenylpiperidin-1-yl)-3H,5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-one
• 别名: 2-(4-hydroxy-4-phenylpiperidin-1-yl)-3,5,6,7,8,9-hexahydro-4H-pyrimido[4,5-d]azepin-4-one

理论计算性质

JChem

• Acid pKa: 8.796706
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -3.0631258
• LogD (pH = 7.4): -1.9037777
• Log P: -0.7323467
• 摩尔折射率: 97.7301 cm^3
• 极化性: 37.054726 Å^3
• 极化表面积: 76.96 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 3
• Log P: 0.36
• LOG S: -1.99
• 极化表面积: 81.25 Å^2
• 可自由旋转的化学键: 2