N-[1-(2,3-dihydro-1H-inden-2-yl)piperidin-3-yl]-N-methyl-3-(1-methyl-1H-pyrazol-4-yl)propanamide

• ChemBase编号: 367681
• 分子式: C22H30N4O
• 平均质量: 366.4998
• 单一同位素质量: 366.2419616
• SMILES: N1(C2Cc3c(C2)cccc3)CC(N(C(=O)CCc2cn(nc2)C)C)CCC1
• Canonical SMILES: O=C(N(C1CCCN(C1)C1Cc2c(C1)cccc2)C)CCc1cnn(c1)C
• InChI: InChI=1S/C22H30N4O/c1-24-15-17(14-23-24)9-10-22(27)25(2)20-8-5-11-26(16-20)21-12-18-6-3-4-7-19(18)13-21/h3-4,6-7,14-15,20-21H,5,8-13,16H2,1-2H3
• InChIKey: ZWFMQRLPFBMDSU-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-(1-methyl-1H-pyrazol-4-yl)propanamide
• IUPAC传统名: N-[1-(2,3-dihydro-1H-inden-2-yl)piperidin-3-yl]-N-methyl-3-(1-methylpyrazol-4-yl)propanamide
• 别名: N-[1-(2,3-dihydro-1H-inden-2-yl)-3-piperidinyl]-N-methyl-3-(1-methyl-1H-pyrazol-4-yl)propanamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -0.45153862
• LogD (pH = 7.4): 1.1668437
• Log P: 2.7208314
• 摩尔折射率: 120.0633 cm^3
• 极化性: 41.71278 Å^3
• 极化表面积: 41.37 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: 0
• Log P: 2.24
• LOG S: -3.82
• 极化表面积: 41.37 Å^2
• 可自由旋转的化学键: 5