1-[4-(4-{[(3-methyl-1H-1,2,4-triazol-5-yl)methyl]amino}piperidin-1-yl)phenyl]pyrrolidin-2-one

• ChemBase编号: 393499
• 分子式: C19H26N6O
• 平均质量: 354.44934
• 单一同位素质量: 354.21680948
• SMILES: n1c([nH]nc1C)CNC1CCN(c2ccc(N3C(=O)CCC3)cc2)CC1
• Canonical SMILES: O=C1CCCN1c1ccc(cc1)N1CCC(CC1)NCc1[nH]nc(n1)C
• InChI: InChI=1S/C19H26N6O/c1-14-21-18(23-22-14)13-20-15-8-11-24(12-9-15)16-4-6-17(7-5-16)25-10-2-3-19(25)26/h4-7,15,20H,2-3,8-13H2,1H3,(H,21,22,23)
• InChIKey: VUIHZJKDUMTLTQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[4-(4-{[(3-methyl-1H-1,2,4-triazol-5-yl)methyl]amino}piperidin-1-yl)phenyl]pyrrolidin-2-one
• IUPAC传统名: 1-[4-(4-{[(5-methyl-2H-1,2,4-triazol-3-yl)methyl]amino}piperidin-1-yl)phenyl]pyrrolidin-2-one
• 别名: 1-[4-(4-{[(3-methyl-1H-1,2,4-triazol-5-yl)methyl]amino}-1-piperidinyl)phenyl]-2-pyrrolidinone

理论计算性质

JChem

• Acid pKa: 8.599303
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.9351684
• LogD (pH = 7.4): 0.7330837
• Log P: 0.94870216
• 摩尔折射率: 102.9427 cm^3
• 极化性: 38.431248 Å^3
• 极化表面积: 77.15 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: 4
• 质子供体: 2
• Log P: 1.49
• LOG S: -3.06
• 极化表面积: 77.15 Å^2
• 可自由旋转的化学键: 5