N-ethyl-N-{[1-(1-methylpiperidin-4-yl)piperidin-4-yl]methyl}-4-(1H-pyrazol-1-yl)benzamide

• ChemBase编号: 428552
• 分子式: C24H35N5O
• 平均质量: 409.5676
• 单一同位素质量: 409.28416077
• SMILES: n1(nccc1)c1ccc(C(=O)N(CC2CCN(C3CCN(CC3)C)CC2)CC)cc1
• Canonical SMILES: CCN(C(=O)c1ccc(cc1)n1cccn1)CC1CCN(CC1)C1CCN(CC1)C
• InChI: InChI=1S/C24H35N5O/c1-3-27(24(30)21-5-7-23(8-6-21)29-14-4-13-25-29)19-20-9-17-28(18-10-20)22-11-15-26(2)16-12-22/h4-8,13-14,20,22H,3,9-12,15-19H2,1-2H3
• InChIKey: DKRFDAIBRCZTJM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-ethyl-N-{[1-(1-methylpiperidin-4-yl)piperidin-4-yl]methyl}-4-(1H-pyrazol-1-yl)benzamide
• IUPAC传统名: N-ethyl-N-{[1-(1-methylpiperidin-4-yl)piperidin-4-yl]methyl}-4-(pyrazol-1-yl)benzamide
• 别名: N-ethyl-N-[(1'-methyl-1,4'-bipiperidin-4-yl)methyl]-4-(1H-pyrazol-1-yl)benzamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -2.856746
• LogD (pH = 7.4): -0.53024924
• Log P: 2.2280777
• 摩尔折射率: 123.7603 cm^3
• 极化性: 47.630444 Å^3
• 极化表面积: 44.61 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 1.97
• LOG S: -3.13
• 极化表面积: 44.61 Å^2
• 可自由旋转的化学键: 5