N-[(1-ethyl-1H-imidazol-2-yl)methyl]-1-methyl-N-(pyridin-4-ylmethyl)piperidin-4-amine

• ChemBase编号: 522756
• 分子式: C18H27N5
• 平均质量: 313.44048
• 单一同位素质量: 313.22664589
• SMILES: c1(n(ccn1)CC)CN(C1CCN(CC1)C)Cc1ccncc1
• Canonical SMILES: CCn1ccnc1CN(C1CCN(CC1)C)Cc1ccncc1
• InChI: InChI=1S/C18H27N5/c1-3-22-13-10-20-18(22)15-23(14-16-4-8-19-9-5-16)17-6-11-21(2)12-7-17/h4-5,8-10,13,17H,3,6-7,11-12,14-15H2,1-2H3
• InChIKey: DQHCBGBNAXWCNU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(1-ethyl-1H-imidazol-2-yl)methyl]-1-methyl-N-(pyridin-4-ylmethyl)piperidin-4-amine
• IUPAC传统名: N-[(1-ethylimidazol-2-yl)methyl]-1-methyl-N-(pyridin-4-ylmethyl)piperidin-4-amine
• 别名: N-[(1-ethyl-1H-imidazol-2-yl)methyl]-1-methyl-N-(4-pyridinylmethyl)-4-piperidinamine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -2.8008976
• LogD (pH = 7.4): -0.72196764
• Log P: 0.98342985
• 摩尔折射率: 94.4346 cm^3
• 极化性: 36.503517 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: 4
• 质子供体: 0
• Log P: 1.58
• LOG S: -0.53
• 极化表面积: 37.19 Å^2
• 可自由旋转的化学键: 6