2-[(4-methyl-1,2,5-oxadiazol-3-yl)methyl]-4-[3-(2-methylpiperidine-1-carbonyl)piperidin-1-yl]-2,3-dihydro-1H-isoindole-1,3-dione

• ChemBase编号: 828076
• 分子式: C24H29N5O4
• 平均质量: 451.51816
• 单一同位素质量: 451.22195443
• SMILES: N1(C(=O)c2c(C1=O)cccc2N1CC(C(=O)N2C(C)CCCC2)CCC1)Cc1nonc1C
• Canonical SMILES: CC1CCCCN1C(=O)C1CCCN(C1)c1cccc2c1C(=O)N(C2=O)Cc1nonc1C
• InChI: InChI=1S/C24H29N5O4/c1-15-7-3-4-12-28(15)22(30)17-8-6-11-27(13-17)20-10-5-9-18-21(20)24(32)29(23(18)31)14-19-16(2)25-33-26-19/h5,9-10,15,17H,3-4,6-8,11-14H2,1-2H3
• InChIKey: KUKKVISUUCLARB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(4-methyl-1,2,5-oxadiazol-3-yl)methyl]-4-[3-(2-methylpiperidine-1-carbonyl)piperidin-1-yl]-2,3-dihydro-1H-isoindole-1,3-dione
• IUPAC传统名: 2-[(4-methyl-1,2,5-oxadiazol-3-yl)methyl]-4-[3-(2-methylpiperidine-1-carbonyl)piperidin-1-yl]isoindole-1,3-dione
• 别名: 2-[(4-methyl-1,2,5-oxadiazol-3-yl)methyl]-4-{3-[(2-methyl-1-piperidinyl)carbonyl]-1-piperidinyl}-1H-isoindole-1,3(2H)-dione

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 1.6876329
• LogD (pH = 7.4): 1.6876717
• Log P: 1.6876721
• 摩尔折射率: 124.0969 cm^3
• 极化性: 45.512077 Å^3
• 极化表面积: 99.85 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 3.45
• LOG S: -4.28
• 极化表面积: 99.85 Å^2
• 可自由旋转的化学键: 4