N-methyl-3-(3-methylpiperidin-1-yl)-N-{[2-(1H-pyrazol-1-yl)phenyl]methyl}propanamide

• ChemBase编号: 703238
• 分子式: C20H28N4O
• 平均质量: 340.46252
• 单一同位素质量: 340.22631154
• SMILES: n1(nccc1)c1c(CN(C(=O)CCN2CC(CCC2)C)C)cccc1
• Canonical SMILES: CC1CCCN(C1)CCC(=O)N(Cc1ccccc1n1cccn1)C
• InChI: InChI=1S/C20H28N4O/c1-17-7-5-12-23(15-17)14-10-20(25)22(2)16-18-8-3-4-9-19(18)24-13-6-11-21-24/h3-4,6,8-9,11,13,17H,5,7,10,12,14-16H2,1-2H3
• InChIKey: MBYXCJGZRPAVRH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-3-(3-methylpiperidin-1-yl)-N-{[2-(1H-pyrazol-1-yl)phenyl]methyl}propanamide
• IUPAC传统名: N-methyl-3-(3-methylpiperidin-1-yl)-N-{[2-(pyrazol-1-yl)phenyl]methyl}propanamide
• 别名: N-methyl-3-(3-methyl-1-piperidinyl)-N-[2-(1H-pyrazol-1-yl)benzyl]propanamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -0.85724306
• LogD (pH = 7.4): 0.2594116
• Log P: 2.5712056
• 摩尔折射率: 101.9756 cm^3
• 极化性: 39.681786 Å^3
• 极化表面积: 41.37 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 3.29
• LOG S: -2.92
• 极化表面积: 41.37 Å^2
• 可自由旋转的化学键: 6