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

• ChemBase编号: 857891
• 分子式: C22H32N4O
• 平均质量: 368.51568
• 单一同位素质量: 368.25761166
• SMILES: n1n(cc(c1)CCC(=O)N(CC1CCN(CC1)C)CCc1ccccc1)C
• Canonical SMILES: CN1CCC(CC1)CN(C(=O)CCc1cnn(c1)C)CCc1ccccc1
• InChI: InChI=1S/C22H32N4O/c1-24-13-10-20(11-14-24)18-26(15-12-19-6-4-3-5-7-19)22(27)9-8-21-16-23-25(2)17-21/h3-7,16-17,20H,8-15,18H2,1-2H3
• InChIKey: UJNDXRCJURTTJD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(1-methyl-1H-pyrazol-4-yl)-N-[(1-methylpiperidin-4-yl)methyl]-N-(2-phenylethyl)propanamide
• IUPAC传统名: N-[(1-methylpiperidin-4-yl)methyl]-3-(1-methylpyrazol-4-yl)-N-(2-phenylethyl)propanamide
• 别名: N-[(1-methyl-4-piperidinyl)methyl]-3-(1-methyl-1H-pyrazol-4-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): -0.55255497
• LogD (pH = 7.4): 1.0620948
• Log P: 2.6243734
• 摩尔折射率: 122.1223 cm^3
• 极化性: 42.603218 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: 1.95
• LOG S: -3.6
• 极化表面积: 41.37 Å^2
• 可自由旋转的化学键: 8