3-{1-[(5-methyl-1-propyl-1H-pyrazol-4-yl)methyl]piperidin-4-yl}-N-(3-methylphenyl)propanamide

• ChemBase编号: 707137
• 分子式: C23H34N4O
• 平均质量: 382.54226
• 单一同位素质量: 382.27326173
• SMILES: c1(c(n(nc1)CCC)C)CN1CCC(CCC(=O)Nc2cc(ccc2)C)CC1
• Canonical SMILES: CCCn1ncc(c1C)CN1CCC(CC1)CCC(=O)Nc1cccc(c1)C
• InChI: InChI=1S/C23H34N4O/c1-4-12-27-19(3)21(16-24-27)17-26-13-10-20(11-14-26)8-9-23(28)25-22-7-5-6-18(2)15-22/h5-7,15-16,20H,4,8-14,17H2,1-3H3,(H,25,28)
• InChIKey: XYLSHIOHKFKHCY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{1-[(5-methyl-1-propyl-1H-pyrazol-4-yl)methyl]piperidin-4-yl}-N-(3-methylphenyl)propanamide
• IUPAC传统名: 3-{1-[(5-methyl-1-propylpyrazol-4-yl)methyl]piperidin-4-yl}-N-(3-methylphenyl)propanamide
• 别名: N-(3-methylphenyl)-3-{1-[(5-methyl-1-propyl-1H-pyrazol-4-yl)methyl]-4-piperidinyl}propanamide

理论计算性质

JChem

• Acid pKa: 14.218747
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.0422974
• LogD (pH = 7.4): 2.7443712
• Log P: 4.0753984
• 摩尔折射率: 128.8029 cm^3
• 极化性: 44.275875 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: 4.05
• LOG S: -5.23
• 极化表面积: 50.16 Å^2
• 可自由旋转的化学键: 6