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

• ChemBase编号: 431301
• 分子式: C28H40N6O
• 平均质量: 476.6568
• 单一同位素质量: 476.32635993
• SMILES: N1(c2ncccn2)CC(CNC2CCN(c3cc(NC(=O)CC4CCCC4)ccc3)CC2)CCC1
• Canonical SMILES: O=C(Nc1cccc(c1)N1CCC(CC1)NCC1CCCN(C1)c1ncccn1)CC1CCCC1
• InChI: InChI=1S/C28H40N6O/c35-27(18-22-6-1-2-7-22)32-25-9-3-10-26(19-25)33-16-11-24(12-17-33)31-20-23-8-4-15-34(21-23)28-29-13-5-14-30-28/h3,5,9-10,13-14,19,22-24,31H,1-2,4,6-8,11-12,15-18,20-21H2,(H,32,35)
• InChIKey: UFJSCFKKLMVWNM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.093149
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 0.75735664
• LogD (pH = 7.4): 1.1729077
• Log P: 3.9956527
• 摩尔折射率: 143.9614 cm^3
• 极化性: 54.100616 Å^3
• 极化表面积: 73.39 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 3.85
• LOG S: -7.13
• 极化表面积: 73.39 Å^2
• 可自由旋转的化学键: 8