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

• ChemBase编号: 693682
• 分子式: C21H26N4O2
• 平均质量: 366.45674
• 单一同位素质量: 366.20557609
• SMILES: c12c(=O)[nH]cnc1CCN(C(=O)CN1CCC(CC1)c1ccccc1)CC2
• Canonical SMILES: O=C(N1CCc2c(CC1)nc[nH]c2=O)CN1CCC(CC1)c1ccccc1
• InChI: InChI=1S/C21H26N4O2/c26-20(25-12-8-18-19(9-13-25)22-15-23-21(18)27)14-24-10-6-17(7-11-24)16-4-2-1-3-5-16/h1-5,15,17H,6-14H2,(H,22,23,27)
• InChIKey: JYSNJQIHXREFDY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.389269
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.7129635
• LogD (pH = 7.4): 0.03670842
• Log P: 0.51068515
• 摩尔折射率: 105.9255 cm^3
• 极化性: 40.11814 Å^3
• 极化表面积: 65.01 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.63
• LOG S: -3.26
• 极化表面积: 69.3 Å^2
• 可自由旋转的化学键: 3