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

• ChemBase编号: 498104
• 分子式: C22H39N5O2
• 平均质量: 405.57736
• 单一同位素质量: 405.31037551
• SMILES: N(C(=O)CCn1nccc1)(CC1N(CCC1)CC)CC1CCN(CC1)CCOC
• Canonical SMILES: COCCN1CCC(CC1)CN(C(=O)CCn1cccn1)CC1CCCN1CC
• InChI: InChI=1S/C22H39N5O2/c1-3-25-11-4-6-21(25)19-26(22(28)9-15-27-12-5-10-23-27)18-20-7-13-24(14-8-20)16-17-29-2/h5,10,12,20-21H,3-4,6-9,11,13-19H2,1-2H3
• InChIKey: XTNSSPZSURMISJ-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}-3-(1H-pyrazol-1-yl)propanamide
• IUPAC传统名: N-[(1-ethylpyrrolidin-2-yl)methyl]-N-{[1-(2-methoxyethyl)piperidin-4-yl]methyl}-3-(pyrazol-1-yl)propanamide
• 别名: N-[(1-ethyl-2-pyrrolidinyl)methyl]-N-{[1-(2-methoxyethyl)-4-piperidinyl]methyl}-3-(1H-pyrazol-1-yl)propanamide

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -5.141856
• LogD (pH = 7.4): -1.7944759
• Log P: 1.0379598
• 摩尔折射率: 128.6525 cm^3
• 极化性: 45.622494 Å^3
• 极化表面积: 53.84 Å^2
• 可自由旋转的化学键: 11
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 2.36
• LOG S: -0.76
• 极化表面积: 53.84 Å^2
• 可自由旋转的化学键: 9