N-[2-(dimethylamino)ethyl]-3-{1-[(1-methyl-3-phenyl-1H-pyrazol-4-yl)methyl]piperidin-4-yl}propanamide

• ChemBase编号: 827796
• 分子式: C23H35N5O
• 平均质量: 397.5569
• 单一同位素质量: 397.28416077
• SMILES: c1(c(nn(c1)C)c1ccccc1)CN1CCC(CCC(=O)NCCN(C)C)CC1
• Canonical SMILES: CN(CCNC(=O)CCC1CCN(CC1)Cc1cn(nc1c1ccccc1)C)C
• InChI: InChI=1S/C23H35N5O/c1-26(2)16-13-24-22(29)10-9-19-11-14-28(15-12-19)18-21-17-27(3)25-23(21)20-7-5-4-6-8-20/h4-8,17,19H,9-16,18H2,1-3H3,(H,24,29)
• InChIKey: ZGUMZSFXJKWZBU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(dimethylamino)ethyl]-3-{1-[(1-methyl-3-phenyl-1H-pyrazol-4-yl)methyl]piperidin-4-yl}propanamide
• IUPAC传统名: N-[2-(dimethylamino)ethyl]-3-{1-[(1-methyl-3-phenylpyrazol-4-yl)methyl]piperidin-4-yl}propanamide
• 别名: N-[2-(dimethylamino)ethyl]-3-{1-[(1-methyl-3-phenyl-1H-pyrazol-4-yl)methyl]-4-piperidinyl}propanamide

理论计算性质

JChem

• Acid pKa: 16.143417
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -3.661799
• LogD (pH = 7.4): -0.4266045
• Log P: 2.5172372
• 摩尔折射率: 130.5643 cm^3
• 极化性: 47.352596 Å^3
• 极化表面积: 53.4 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.47
• LOG S: -3.12
• 极化表面积: 53.4 Å^2
• 可自由旋转的化学键: 8