N-[(1-ethylpyrrolidin-2-yl)methyl]-N-{[1-(2-methoxyethyl)piperidin-4-yl]methyl}-2-(3-methyl-1H-pyrazol-1-yl)acetamide

• ChemBase编号: 350492
• 分子式: C22H39N5O2
• 平均质量: 405.57736
• 单一同位素质量: 405.31037551
• SMILES: n1(nc(cc1)C)CC(=O)N(CC1N(CCC1)CC)CC1CCN(CC1)CCOC
• Canonical SMILES: COCCN1CCC(CC1)CN(C(=O)Cn1ccc(n1)C)CC1CCCN1CC
• InChI: InChI=1S/C22H39N5O2/c1-4-25-10-5-6-21(25)17-26(22(28)18-27-13-7-19(2)23-27)16-20-8-11-24(12-9-20)14-15-29-3/h7,13,20-21H,4-6,8-12,14-18H2,1-3H3
• InChIKey: CMXLTXROVAQZLY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(1-ethylpyrrolidin-2-yl)methyl]-N-{[1-(2-methoxyethyl)piperidin-4-yl]methyl}-2-(3-methyl-1H-pyrazol-1-yl)acetamide
• IUPAC传统名: N-[(1-ethylpyrrolidin-2-yl)methyl]-N-{[1-(2-methoxyethyl)piperidin-4-yl]methyl}-2-(3-methylpyrazol-1-yl)acetamide
• 别名: N-[(1-ethyl-2-pyrrolidinyl)methyl]-N-{[1-(2-methoxyethyl)-4-piperidinyl]methyl}-2-(3-methyl-1H-pyrazol-1-yl)acetamide

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -5.197231
• LogD (pH = 7.4): -1.8252616
• Log P: 0.93231726
• 摩尔折射率: 128.5446 cm^3
• 极化性: 45.541977 Å^3
• 极化表面积: 53.84 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 2.54
• LOG S: -0.97
• 极化表面积: 53.84 Å^2
• 可自由旋转的化学键: 8