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

• ChemBase编号: 414979
• 分子式: C15H29N5
• 平均质量: 279.42426
• 单一同位素质量: 279.24229595
• SMILES: n1c(c[nH]c1C)CN1CCC(N(CCN(C)C)C)CC1
• Canonical SMILES: CN(CCN(C1CCN(CC1)Cc1c[nH]c(n1)C)C)C
• InChI: InChI=1S/C15H29N5/c1-13-16-11-14(17-13)12-20-7-5-15(6-8-20)19(4)10-9-18(2)3/h11,15H,5-10,12H2,1-4H3,(H,16,17)
• InChIKey: KSVLPENUWFUWFW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(dimethylamino)ethyl]-N-methyl-1-[(2-methyl-1H-imidazol-4-yl)methyl]piperidin-4-amine
• IUPAC传统名: N-[2-(dimethylamino)ethyl]-N-methyl-1-[(2-methyl-1H-imidazol-4-yl)methyl]piperidin-4-amine
• 别名: N,N,N'-trimethyl-N'-{1-[(2-methyl-1H-imidazol-4-yl)methyl]piperidin-4-yl}ethane-1,2-diamine

理论计算性质

JChem

• Acid pKa: 13.4426985
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -5.193471
• LogD (pH = 7.4): -2.5529013
• Log P: 0.04615983
• 摩尔折射率: 84.9442 cm^3
• 极化性: 33.021946 Å^3
• 极化表面积: 38.4 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: -0.26
• LOG S: -0.01
• 极化表面积: 38.4 Å^2
• 可自由旋转的化学键: 6