3-(5-methyl-1H-pyrazol-1-yl)-N-[(1-methylpiperidin-4-yl)methyl]-N-(2-phenylethyl)propanamide

• ChemBase编号: 777428
• 分子式: C22H32N4O
• 平均质量: 368.51568
• 单一同位素质量: 368.25761166
• SMILES: n1(nccc1C)CCC(=O)N(CC1CCN(CC1)C)CCc1ccccc1
• Canonical SMILES: CN1CCC(CC1)CN(C(=O)CCn1nccc1C)CCc1ccccc1
• InChI: InChI=1S/C22H32N4O/c1-19-8-13-23-26(19)17-12-22(27)25(16-11-20-6-4-3-5-7-20)18-21-9-14-24(2)15-10-21/h3-8,13,21H,9-12,14-18H2,1-2H3
• InChIKey: RANCKODUDNBHDN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(5-methyl-1H-pyrazol-1-yl)-N-[(1-methylpiperidin-4-yl)methyl]-N-(2-phenylethyl)propanamide
• IUPAC传统名: N-[(1-methylpiperidin-4-yl)methyl]-3-(5-methylpyrazol-1-yl)-N-(2-phenylethyl)propanamide
• 别名: N-[(1-methyl-4-piperidinyl)methyl]-3-(5-methyl-1H-pyrazol-1-yl)-N-(2-phenylethyl)propanamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -0.72059566
• LogD (pH = 7.4): 0.8943317
• Log P: 2.456614
• 摩尔折射率: 122.1474 cm^3
• 极化性: 42.606403 Å^3
• 极化表面积: 41.37 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.93
• LOG S: -3.38
• 极化表面积: 41.37 Å^2
• 可自由旋转的化学键: 8