N-(1-benzylpyrrolidin-3-yl)-3-[1-(5-methyl-1H-pyrazole-3-carbonyl)piperidin-4-yl]propanamide

• ChemBase编号: 443078
• 分子式: C24H33N5O2
• 平均质量: 423.55112
• 单一同位素质量: 423.26342532
• SMILES: c1(n[nH]c(c1)C)C(=O)N1CCC(CC1)CCC(=O)NC1CN(Cc2ccccc2)CC1
• Canonical SMILES: O=C(NC1CCN(C1)Cc1ccccc1)CCC1CCN(CC1)C(=O)c1n[nH]c(c1)C
• InChI: InChI=1S/C24H33N5O2/c1-18-15-22(27-26-18)24(31)29-13-9-19(10-14-29)7-8-23(30)25-21-11-12-28(17-21)16-20-5-3-2-4-6-20/h2-6,15,19,21H,7-14,16-17H2,1H3,(H,25,30)(H,26,27)
• InChIKey: LHMXDPNBYODQAN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(1-benzylpyrrolidin-3-yl)-3-[1-(5-methyl-1H-pyrazole-3-carbonyl)piperidin-4-yl]propanamide
• IUPAC传统名: N-(1-benzylpyrrolidin-3-yl)-3-[1-(5-methyl-1H-pyrazole-3-carbonyl)piperidin-4-yl]propanamide
• 别名: N-(1-benzyl-3-pyrrolidinyl)-3-{1-[(5-methyl-1H-pyrazol-3-yl)carbonyl]-4-piperidinyl}propanamide

理论计算性质

JChem

• Acid pKa: 10.906391
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.72651494
• LogD (pH = 7.4): 1.0459876
• Log P: 1.9751676
• 摩尔折射率: 122.8701 cm^3
• 极化性: 46.553215 Å^3
• 极化表面积: 81.33 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 1.92
• LOG S: -4.94
• 极化表面积: 81.33 Å^2
• 可自由旋转的化学键: 7