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

• ChemBase编号: 549093
• 分子式: C24H34N4O
• 平均质量: 394.55296
• 单一同位素质量: 394.27326173
• SMILES: n1n(c(c(c1C)CCC(=O)N(C1CN(C2Cc3c(C2)cccc3)CCC1)C)C)C
• Canonical SMILES: CN(C(=O)CCc1c(C)nn(c1C)C)C1CCCN(C1)C1Cc2c(C1)cccc2
• InChI: InChI=1S/C24H34N4O/c1-17-23(18(2)27(4)25-17)11-12-24(29)26(3)21-10-7-13-28(16-21)22-14-19-8-5-6-9-20(19)15-22/h5-6,8-9,21-22H,7,10-16H2,1-4H3
• InChIKey: LEOVAPLASLXKKE-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-(trimethyl-1H-pyrazol-4-yl)propanamide
• IUPAC传统名: N-[1-(2,3-dihydro-1H-inden-2-yl)piperidin-3-yl]-N-methyl-3-(trimethylpyrazol-4-yl)propanamide
• 别名: N-[1-(2,3-dihydro-1H-inden-2-yl)-3-piperidinyl]-N-methyl-3-(1,3,5-trimethyl-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): -0.12302411
• LogD (pH = 7.4): 1.4977447
• Log P: 3.0517628
• 摩尔折射率: 129.8045 cm^3
• 极化性: 45.238792 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: 2.68
• LOG S: -4.84
• 极化表面积: 41.37 Å^2
• 可自由旋转的化学键: 5