N-{4-[4-({[1-(pyrimidin-2-yl)piperidin-3-yl]methyl}amino)piperidin-1-yl]phenyl}cyclopentanecarboxamide

• ChemBase编号: 350587
• 分子式: C27H38N6O
• 平均质量: 462.63022
• 单一同位素质量: 462.31070987
• SMILES: N1(c2ncccn2)CC(CNC2CCN(c3ccc(NC(=O)C4CCCC4)cc3)CC2)CCC1
• Canonical SMILES: O=C(C1CCCC1)Nc1ccc(cc1)N1CCC(CC1)NCC1CCCN(C1)c1ncccn1
• InChI: InChI=1S/C27H38N6O/c34-26(22-6-1-2-7-22)31-24-8-10-25(11-9-24)32-17-12-23(13-18-32)30-19-21-5-3-16-33(20-21)27-28-14-4-15-29-27/h4,8-11,14-15,21-23,30H,1-3,5-7,12-13,16-20H2,(H,31,34)
• InChIKey: MQAUYLXWWBSYOL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{4-[4-({[1-(pyrimidin-2-yl)piperidin-3-yl]methyl}amino)piperidin-1-yl]phenyl}cyclopentanecarboxamide
• IUPAC传统名: N-{4-[4-({[1-(pyrimidin-2-yl)piperidin-3-yl]methyl}amino)piperidin-1-yl]phenyl}cyclopentanecarboxamide
• 别名: N-{4-[4-({[1-(2-pyrimidinyl)-3-piperidinyl]methyl}amino)-1-piperidinyl]phenyl}cyclopentanecarboxamide

理论计算性质

JChem

• Acid pKa: 15.575066
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 0.5657096
• LogD (pH = 7.4): 0.98426545
• Log P: 3.8070512
• 摩尔折射率: 139.3863 cm^3
• 极化性: 52.256702 Å^3
• 极化表面积: 73.39 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: 4
• 质子供体: 2
• Log P: 3.23
• LOG S: -6.77
• 极化表面积: 73.39 Å^2
• 可自由旋转的化学键: 7