N-[1-(2,3-dihydro-1H-inden-2-yl)piperidin-3-yl]-N-methyl-3-(2-oxopiperidin-1-yl)propanamide

• ChemBase编号: 844541
• 分子式: C23H33N3O2
• 平均质量: 383.52702
• 单一同位素质量: 383.25727731
• SMILES: N1(C2Cc3c(C2)cccc3)CC(N(C(=O)CCN2C(=O)CCCC2)C)CCC1
• Canonical SMILES: O=C(N(C1CCCN(C1)C1Cc2c(C1)cccc2)C)CCN1CCCCC1=O
• InChI: InChI=1S/C23H33N3O2/c1-24(22(27)11-14-25-12-5-4-10-23(25)28)20-9-6-13-26(17-20)21-15-18-7-2-3-8-19(18)16-21/h2-3,7-8,20-21H,4-6,9-17H2,1H3
• InChIKey: KNXWPXVFZLVDBM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[1-(2,3-dihydro-1H-inden-2-yl)piperidin-3-yl]-N-methyl-3-(2-oxopiperidin-1-yl)propanamide
• IUPAC传统名: N-[1-(2,3-dihydro-1H-inden-2-yl)piperidin-3-yl]-N-methyl-3-(2-oxopiperidin-1-yl)propanamide
• 别名: N-[1-(2,3-dihydro-1H-inden-2-yl)-3-piperidinyl]-N-methyl-3-(2-oxo-1-piperidinyl)propanamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -1.1312267
• LogD (pH = 7.4): 0.4870538
• Log P: 2.04104
• 摩尔折射率: 111.7329 cm^3
• 极化性: 43.23537 Å^3
• 极化表面积: 43.86 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: 3
• 质子供体: 0
• Log P: 3.12
• LOG S: -2.19
• 极化表面积: 43.86 Å^2
• 可自由旋转的化学键: 5