N-{[3-(3,5-dimethyl-1H-pyrazol-1-yl)phenyl]methyl}-N-methyl-3-(3-methylpiperidin-1-yl)propanamide

• ChemBase编号: 603183
• 分子式: C22H32N4O
• 平均质量: 368.51568
• 单一同位素质量: 368.25761166
• SMILES: n1(nc(cc1C)C)c1cc(CN(C(=O)CCN2CC(CCC2)C)C)ccc1
• Canonical SMILES: CC1CCCN(C1)CCC(=O)N(Cc1cccc(c1)n1nc(cc1C)C)C
• InChI: InChI=1S/C22H32N4O/c1-17-7-6-11-25(15-17)12-10-22(27)24(4)16-20-8-5-9-21(14-20)26-19(3)13-18(2)23-26/h5,8-9,13-14,17H,6-7,10-12,15-16H2,1-4H3
• InChIKey: ZBCZBDMSSNDWIP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[3-(3,5-dimethyl-1H-pyrazol-1-yl)phenyl]methyl}-N-methyl-3-(3-methylpiperidin-1-yl)propanamide
• IUPAC传统名: N-{[3-(3,5-dimethylpyrazol-1-yl)phenyl]methyl}-N-methyl-3-(3-methylpiperidin-1-yl)propanamide
• 别名: N-[3-(3,5-dimethyl-1H-pyrazol-1-yl)benzyl]-N-methyl-3-(3-methyl-1-piperidinyl)propanamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -0.5293377
• LogD (pH = 7.4): 0.57953
• Log P: 2.902137
• 摩尔折射率: 111.7168 cm^3
• 极化性: 43.208385 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: 3.83
• LOG S: -4.38
• 极化表面积: 41.37 Å^2
• 可自由旋转的化学键: 6