N-(3-{4-[(pyridin-3-ylmethyl)amino]piperidin-1-yl}phenyl)cyclopropanecarboxamide

• ChemBase编号: 850571
• 分子式: C21H26N4O
• 平均质量: 350.45734
• 单一同位素质量: 350.21066147
• SMILES: C(=O)(C1CC1)Nc1cc(N2CCC(NCc3cnccc3)CC2)ccc1
• Canonical SMILES: O=C(C1CC1)Nc1cccc(c1)N1CCC(CC1)NCc1cccnc1
• InChI: InChI=1S/C21H26N4O/c26-21(17-6-7-17)24-19-4-1-5-20(13-19)25-11-8-18(9-12-25)23-15-16-3-2-10-22-14-16/h1-5,10,13-14,17-18,23H,6-9,11-12,15H2,(H,24,26)
• InChIKey: FWYDGONCUBZVRQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(3-{4-[(pyridin-3-ylmethyl)amino]piperidin-1-yl}phenyl)cyclopropanecarboxamide
• IUPAC传统名: N-(3-{4-[(pyridin-3-ylmethyl)amino]piperidin-1-yl}phenyl)cyclopropanecarboxamide
• 别名: N-(3-{4-[(3-pyridinylmethyl)amino]-1-piperidinyl}phenyl)cyclopropanecarboxamide

理论计算性质

JChem

• Acid pKa: 13.94522
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.8943707
• LogD (pH = 7.4): 0.34931266
• Log P: 2.249355
• 摩尔折射率: 105.3609 cm^3
• 极化性: 39.846436 Å^3
• 极化表面积: 57.26 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: 3
• 质子供体: 2
• Log P: 1.56
• LOG S: -4.37
• 极化表面积: 57.26 Å^2
• 可自由旋转的化学键: 6