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

• ChemBase编号: 358119
• 分子式: C20H28N4O
• 平均质量: 340.46252
• 单一同位素质量: 340.22631154
• SMILES: n1(nccc1)c1cc(CN(C(=O)CCN2CC(CCC2)C)C)ccc1
• Canonical SMILES: CC1CCCN(C1)CCC(=O)N(Cc1cccc(c1)n1cccn1)C
• InChI: InChI=1S/C20H28N4O/c1-17-6-4-11-23(15-17)13-9-20(25)22(2)16-18-7-3-8-19(14-18)24-12-5-10-21-24/h3,5,7-8,10,12,14,17H,4,6,9,11,13,15-16H2,1-2H3
• InChIKey: ZWBSTPVRUBWSGO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-3-(3-methylpiperidin-1-yl)-N-{[3-(1H-pyrazol-1-yl)phenyl]methyl}propanamide
• IUPAC传统名: N-methyl-3-(3-methylpiperidin-1-yl)-N-{[3-(pyrazol-1-yl)phenyl]methyl}propanamide
• 别名: N-methyl-3-(3-methyl-1-piperidinyl)-N-[3-(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): -0.85900843
• LogD (pH = 7.4): 0.2486872
• Log P: 2.5712056
• 摩尔折射率: 101.9756 cm^3
• 极化性: 39.680717 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: -3.38
• 极化表面积: 41.37 Å^2
• 可自由旋转的化学键: 6