N,N-dimethyl-4-[4-({[1-(pyrimidin-2-yl)piperidin-3-yl]methyl}amino)piperidin-1-yl]benzamide

• ChemBase编号: 356363
• 分子式: C24H34N6O
• 平均质量: 422.56636
• 单一同位素质量: 422.27940974
• SMILES: N1(c2ncccn2)CC(CNC2CCN(c3ccc(C(=O)N(C)C)cc3)CC2)CCC1
• Canonical SMILES: CN(C(=O)c1ccc(cc1)N1CCC(CC1)NCC1CCCN(C1)c1ncccn1)C
• InChI: InChI=1S/C24H34N6O/c1-28(2)23(31)20-6-8-22(9-7-20)29-15-10-21(11-16-29)27-17-19-5-3-14-30(18-19)24-25-12-4-13-26-24/h4,6-9,12-13,19,21,27H,3,5,10-11,14-18H2,1-2H3
• InChIKey: SHUJNSPEYVPLQT-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -1.0374997
• LogD (pH = 7.4): -0.624317
• Log P: 2.1983998
• 摩尔折射率: 126.7939 cm^3
• 极化性: 47.252052 Å^3
• 极化表面积: 64.6 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: 4
• 质子供体: 1
• Log P: 1.52
• LOG S: -5.39
• 极化表面积: 64.6 Å^2
• 可自由旋转的化学键: 6