3-{1-[(3-methyl-1-propyl-1H-pyrazol-4-yl)methyl]piperidin-4-yl}-N-phenylpropanamide

• ChemBase编号: 354680
• 分子式: C22H32N4O
• 平均质量: 368.51568
• 单一同位素质量: 368.25761166
• SMILES: c1(c(nn(c1)CCC)C)CN1CCC(CCC(=O)Nc2ccccc2)CC1
• Canonical SMILES: CCCn1nc(c(c1)CN1CCC(CC1)CCC(=O)Nc1ccccc1)C
• InChI: InChI=1S/C22H32N4O/c1-3-13-26-17-20(18(2)24-26)16-25-14-11-19(12-15-25)9-10-22(27)23-21-7-5-4-6-8-21/h4-8,17,19H,3,9-16H2,1-2H3,(H,23,27)
• InChIKey: VBEUVXFHNBZJGZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{1-[(3-methyl-1-propyl-1H-pyrazol-4-yl)methyl]piperidin-4-yl}-N-phenylpropanamide
• IUPAC传统名: 3-{1-[(3-methyl-1-propylpyrazol-4-yl)methyl]piperidin-4-yl}-N-phenylpropanamide
• 别名: 3-{1-[(3-methyl-1-propyl-1H-pyrazol-4-yl)methyl]-4-piperidinyl}-N-phenylpropanamide

理论计算性质

JChem

• Acid pKa: 14.20386
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.48349425
• LogD (pH = 7.4): 2.1951413
• Log P: 3.4937859
• 摩尔折射率: 123.2035 cm^3
• 极化性: 42.50874 Å^3
• 极化表面积: 50.16 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: 1
• Log P: 3.55
• LOG S: -4.66
• 极化表面积: 50.16 Å^2
• 可自由旋转的化学键: 6