N-benzyl-N-methyl-1-[3-(1-methyl-1H-pyrrol-2-yl)-1H-pyrazole-5-carbonyl]piperidin-3-amine

• ChemBase编号: 465771
• 分子式: C22H27N5O
• 平均质量: 377.48268
• 单一同位素质量: 377.22156051
• SMILES: c1(cc(n[nH]1)c1n(ccc1)C)C(=O)N1CC(N(Cc2ccccc2)C)CCC1
• Canonical SMILES: CN(C1CCCN(C1)C(=O)c1[nH]nc(c1)c1cccn1C)Cc1ccccc1
• InChI: InChI=1S/C22H27N5O/c1-25-12-7-11-21(25)19-14-20(24-23-19)22(28)27-13-6-10-18(16-27)26(2)15-17-8-4-3-5-9-17/h3-5,7-9,11-12,14,18H,6,10,13,15-16H2,1-2H3,(H,23,24)
• InChIKey: ZZJGMXPWXHFSBW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-benzyl-N-methyl-1-[3-(1-methyl-1H-pyrrol-2-yl)-1H-pyrazole-5-carbonyl]piperidin-3-amine
• IUPAC传统名: N-benzyl-N-methyl-1-[5-(1-methylpyrrol-2-yl)-2H-pyrazole-3-carbonyl]piperidin-3-amine
• 别名: N-benzyl-N-methyl-1-{[3-(1-methyl-1H-pyrrol-2-yl)-1H-pyrazol-5-yl]carbonyl}-3-piperidinamine

理论计算性质

JChem

• Acid pKa: 9.443968
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.09300194
• LogD (pH = 7.4): 1.5949802
• Log P: 2.6129324
• 摩尔折射率: 112.6348 cm^3
• 极化性: 43.68946 Å^3
• 极化表面积: 57.16 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 3.7
• LOG S: -4.56
• 极化表面积: 57.16 Å^2
• 可自由旋转的化学键: 5