3-chloro-N-[4-(4-{[(1-ethylpyrrolidin-2-yl)methyl]amino}piperidin-1-yl)phenyl]benzamide

• ChemBase编号: 413791
• 分子式: C25H33ClN4O
• 平均质量: 441.00872
• 单一同位素质量: 440.23428938
• SMILES: C(=O)(Nc1ccc(N2CCC(NCC3N(CCC3)CC)CC2)cc1)c1cc(Cl)ccc1
• Canonical SMILES: CCN1CCCC1CNC1CCN(CC1)c1ccc(cc1)NC(=O)c1cccc(c1)Cl
• InChI: InChI=1S/C25H33ClN4O/c1-2-29-14-4-7-24(29)18-27-21-12-15-30(16-13-21)23-10-8-22(9-11-23)28-25(31)19-5-3-6-20(26)17-19/h3,5-6,8-11,17,21,24,27H,2,4,7,12-16,18H2,1H3,(H,28,31)
• InChIKey: QNWYQHPLYUJFOX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-chloro-N-[4-(4-{[(1-ethylpyrrolidin-2-yl)methyl]amino}piperidin-1-yl)phenyl]benzamide
• IUPAC传统名: 3-chloro-N-[4-(4-{[(1-ethylpyrrolidin-2-yl)methyl]amino}piperidin-1-yl)phenyl]benzamide
• 别名: 3-chloro-N-[4-(4-{[(1-ethyl-2-pyrrolidinyl)methyl]amino}-1-piperidinyl)phenyl]benzamide

理论计算性质

JChem

• Acid pKa: 13.991522
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.50851536
• LogD (pH = 7.4): 1.4293276
• Log P: 4.2619944
• 摩尔折射率: 130.9602 cm^3
• 极化性: 49.636066 Å^3
• 极化表面积: 47.61 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 4.73
• LOG S: -4.95
• 极化表面积: 47.61 Å^2
• 可自由旋转的化学键: 6