4,6-dimethyl-2-[4-({4-[(methylamino)methyl]-1H-1,2,3-triazol-1-yl}methyl)piperidin-1-yl]pyridine-3-carbonitrile

• ChemBase编号: 849091
• 分子式: C18H25N7
• 平均质量: 339.438
• 单一同位素质量: 339.21714384
• SMILES: c1(c(c(cc(n1)C)C)C#N)N1CCC(Cn2nnc(c2)CNC)CC1
• Canonical SMILES: CNCc1nnn(c1)CC1CCN(CC1)c1nc(C)cc(c1C#N)C
• InChI: InChI=1S/C18H25N7/c1-13-8-14(2)21-18(17(13)9-19)24-6-4-15(5-7-24)11-25-12-16(10-20-3)22-23-25/h8,12,15,20H,4-7,10-11H2,1-3H3
• InChIKey: LXZIYKWYQBJOTN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4,6-dimethyl-2-[4-({4-[(methylamino)methyl]-1H-1,2,3-triazol-1-yl}methyl)piperidin-1-yl]pyridine-3-carbonitrile
• IUPAC传统名: 4,6-dimethyl-2-[4-({4-[(methylamino)methyl]-1,2,3-triazol-1-yl}methyl)piperidin-1-yl]pyridine-3-carbonitrile
• 别名: 4,6-dimethyl-2-[4-({4-[(methylamino)methyl]-1H-1,2,3-triazol-1-yl}methyl)-1-piperidinyl]nicotinonitrile

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.6000499
• LogD (pH = 7.4): 1.1796944
• Log P: 1.9162507
• 摩尔折射率: 110.3227 cm^3
• 极化性: 36.90626 Å^3
• 极化表面积: 82.66 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.45
• LOG S: -2.17
• 极化表面积: 82.66 Å^2
• 可自由旋转的化学键: 5