(3-{2-[1-(2,6-dimethylpyridin-4-yl)piperidin-4-yl]-1H-imidazol-1-yl}propyl)dimethylamine

• ChemBase编号: 688187
• 分子式: C20H31N5
• 平均质量: 341.49364
• 单一同位素质量: 341.25794602
• SMILES: c1(n(ccn1)CCCN(C)C)C1CCN(c2cc(nc(c2)C)C)CC1
• Canonical SMILES: CN(CCCn1ccnc1C1CCN(CC1)c1cc(C)nc(c1)C)C
• InChI: InChI=1S/C20H31N5/c1-16-14-19(15-17(2)22-16)24-11-6-18(7-12-24)20-21-8-13-25(20)10-5-9-23(3)4/h8,13-15,18H,5-7,9-12H2,1-4H3
• InChIKey: UQQDFJVXUJNPMK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: (3-{2-[1-(2,6-dimethylpyridin-4-yl)piperidin-4-yl]-1H-imidazol-1-yl}propyl)dimethylamine
• IUPAC传统名: (3-{2-[1-(2,6-dimethylpyridin-4-yl)piperidin-4-yl]imidazol-1-yl}propyl)dimethylamine
• 别名: (3-{2-[1-(2,6-dimethyl-4-pyridinyl)-4-piperidinyl]-1H-imidazol-1-yl}propyl)dimethylamine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -4.579434
• LogD (pH = 7.4): -2.2934124
• Log P: 1.7029347
• 摩尔折射率: 104.4856 cm^3
• 极化性: 39.565132 Å^3
• 极化表面积: 37.19 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: 3
• 质子供体: 0
• Log P: 2.21
• LOG S: -2.57
• 极化表面积: 37.19 Å^2
• 可自由旋转的化学键: 6