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

• ChemBase编号: 357426
• 分子式: C30H38N6O
• 平均质量: 498.66232
• 单一同位素质量: 498.31070987
• SMILES: N1(c2ncccn2)CC(CNC2CCN(c3ccc(NC(=O)CCc4ccccc4)cc3)CC2)CCC1
• Canonical SMILES: O=C(Nc1ccc(cc1)N1CCC(CC1)NCC1CCCN(C1)c1ncccn1)CCc1ccccc1
• InChI: InChI=1S/C30H38N6O/c37-29(14-9-24-6-2-1-3-7-24)34-27-10-12-28(13-11-27)35-20-15-26(16-21-35)33-22-25-8-4-19-36(23-25)30-31-17-5-18-32-30/h1-3,5-7,10-13,17-18,25-26,33H,4,8-9,14-16,19-23H2,(H,34,37)
• InChIKey: OJVSDPUHKBZBMY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.778093
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 1.1756364
• LogD (pH = 7.4): 1.5942397
• Log P: 4.417026
• 摩尔折射率: 152.108 cm^3
• 极化性: 57.065914 Å^3
• 极化表面积: 73.39 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 3.86
• LOG S: -7.64
• 极化表面积: 73.39 Å^2
• 可自由旋转的化学键: 9