3-({methyl[3-(1-methyl-1H-imidazol-2-yl)propyl]amino}methyl)piperidin-3-ol

• ChemBase编号: 755940
• 分子式: C14H26N4O
• 平均质量: 266.38244
• 单一同位素质量: 266.21066147
• SMILES: n1(c(ncc1)CCCN(CC1(O)CNCCC1)C)C
• Canonical SMILES: CN(CC1(O)CCCNC1)CCCc1nccn1C
• InChI: InChI=1S/C14H26N4O/c1-17(12-14(19)6-4-7-15-11-14)9-3-5-13-16-8-10-18(13)2/h8,10,15,19H,3-7,9,11-12H2,1-2H3
• InChIKey: HMCMFLZSXLZSEH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-({methyl[3-(1-methyl-1H-imidazol-2-yl)propyl]amino}methyl)piperidin-3-ol
• IUPAC传统名: 3-({methyl[3-(1-methylimidazol-2-yl)propyl]amino}methyl)piperidin-3-ol
• 别名: 3-({methyl[3-(1-methyl-1H-imidazol-2-yl)propyl]amino}methyl)piperidin-3-ol

理论计算性质

JChem

• Acid pKa: 14.051522
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -6.3441324
• LogD (pH = 7.4): -3.2768435
• Log P: -0.04648316
• 摩尔折射率: 77.3511 cm^3
• 极化性: 30.18357 Å^3
• 极化表面积: 53.32 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: 2
• Log P: -0.37
• LOG S: 0.18
• 极化表面积: 53.32 Å^2
• 可自由旋转的化学键: 6