5-methyl-1-[4-(4-{[1-(pyridin-3-yl)propan-2-yl]amino}piperidin-1-yl)phenyl]pyrrolidin-2-one

• ChemBase编号: 518516
• 分子式: C24H32N4O
• 平均质量: 392.53708
• 单一同位素质量: 392.25761166
• SMILES: N1(C(=O)CCC1C)c1ccc(N2CCC(NC(Cc3cnccc3)C)CC2)cc1
• Canonical SMILES: CC(Cc1cccnc1)NC1CCN(CC1)c1ccc(cc1)N1C(C)CCC1=O
• InChI: InChI=1S/C24H32N4O/c1-18(16-20-4-3-13-25-17-20)26-21-11-14-27(15-12-21)22-6-8-23(9-7-22)28-19(2)5-10-24(28)29/h3-4,6-9,13,17-19,21,26H,5,10-12,14-16H2,1-2H3
• InChIKey: YHUBUAOTOPFVSS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-methyl-1-[4-(4-{[1-(pyridin-3-yl)propan-2-yl]amino}piperidin-1-yl)phenyl]pyrrolidin-2-one
• IUPAC传统名: 5-methyl-1-[4-(4-{[1-(pyridin-3-yl)propan-2-yl]amino}piperidin-1-yl)phenyl]pyrrolidin-2-one
• 别名: 5-methyl-1-(4-{4-[(1-methyl-2-pyridin-3-ylethyl)amino]piperidin-1-yl}phenyl)pyrrolidin-2-one

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.5497614
• LogD (pH = 7.4): 0.10833504
• Log P: 2.6824393
• 摩尔折射率: 117.5655 cm^3
• 极化性: 45.30135 Å^3
• 极化表面积: 48.47 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 3.05
• LOG S: -3.36
• 极化表面积: 48.47 Å^2
• 可自由旋转的化学键: 6