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

• ChemBase编号: 759377
• 分子式: C22H33N5O
• 平均质量: 383.53032
• 单一同位素质量: 383.2685107
• SMILES: c1(c(n[nH]c1)c1ccccc1)CN1CCC(CCC(=O)NCCN(C)C)CC1
• Canonical SMILES: CN(CCNC(=O)CCC1CCN(CC1)Cc1c[nH]nc1c1ccccc1)C
• InChI: InChI=1S/C22H33N5O/c1-26(2)15-12-23-21(28)9-8-18-10-13-27(14-11-18)17-20-16-24-25-22(20)19-6-4-3-5-7-19/h3-7,16,18H,8-15,17H2,1-2H3,(H,23,28)(H,24,25)
• InChIKey: WRTCOEVHRZRSAO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.46637
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -3.7745025
• LogD (pH = 7.4): -0.5232307
• Log P: 2.3935611
• 摩尔折射率: 115.3483 cm^3
• 极化性: 45.589905 Å^3
• 极化表面积: 64.26 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: 4
• 质子供体: 2
• Log P: 2.46
• LOG S: -2.18
• 极化表面积: 64.26 Å^2
• 可自由旋转的化学键: 8