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

• ChemBase编号: 666804
• 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(CC(=O)NCc4ccccc4)cc3)CC2)CCC1
• Canonical SMILES: O=C(Cc1ccc(cc1)N1CCC(CC1)NCC1CCCN(C1)c1ncccn1)NCc1ccccc1
• InChI: InChI=1S/C30H38N6O/c37-29(34-21-25-6-2-1-3-7-25)20-24-9-11-28(12-10-24)35-18-13-27(14-19-35)33-22-26-8-4-17-36(23-26)30-31-15-5-16-32-30/h1-3,5-7,9-12,15-16,26-27,33H,4,8,13-14,17-23H2,(H,34,37)
• InChIKey: PSSUWIJURJPYDZ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.764983
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 0.43359727
• LogD (pH = 7.4): 0.8565196
• Log P: 3.6793623
• 摩尔折射率: 150.5612 cm^3
• 极化性: 57.074417 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: 3.32
• LOG S: -6.97
• 极化表面积: 73.39 Å^2
• 可自由旋转的化学键: 9