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

• ChemBase编号: 450111
• 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(CC2)NCCCc2ncccc2)cc1
• Canonical SMILES: CC1CCC(=O)N1c1ccc(cc1)N1CCC(CC1)NCCCc1ccccn1
• InChI: InChI=1S/C24H32N4O/c1-19-7-12-24(29)28(19)23-10-8-22(9-11-23)27-17-13-21(14-18-27)26-16-4-6-20-5-2-3-15-25-20/h2-3,5,8-11,15,19,21,26H,4,6-7,12-14,16-18H2,1H3
• InChIKey: AJLPDXRLTRAKME-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.65650904
• LogD (pH = 7.4): -0.08701989
• Log P: 2.584349
• 摩尔折射率: 117.3239 cm^3
• 极化性: 45.302654 Å^3
• 极化表面积: 48.47 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: 3
• 质子供体: 1
• Log P: 3.12
• LOG S: -3.42
• 极化表面积: 48.47 Å^2
• 可自由旋转的化学键: 7