[3-(1H-imidazol-1-yl)propyl](piperidin-3-ylmethyl)(pyridin-4-ylmethyl)amine

• ChemBase编号: 674281
• 分子式: C18H27N5
• 平均质量: 313.44048
• 单一同位素质量: 313.22664589
• SMILES: n1cn(cc1)CCCN(CC1CNCCC1)Cc1ccncc1
• Canonical SMILES: C1CCC(CN1)CN(Cc1ccncc1)CCCn1cncc1
• InChI: InChI=1S/C18H27N5/c1-3-18(13-20-6-1)15-23(14-17-4-7-19-8-5-17)11-2-10-22-12-9-21-16-22/h4-5,7-9,12,16,18,20H,1-3,6,10-11,13-15H2
• InChIKey: UVXYBJJKXHTIDO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [3-(1H-imidazol-1-yl)propyl](piperidin-3-ylmethyl)(pyridin-4-ylmethyl)amine
• IUPAC传统名: [3-(imidazol-1-yl)propyl](piperidin-3-ylmethyl)(pyridin-4-ylmethyl)amine
• 别名: 3-(1H-imidazol-1-yl)-N-(piperidin-3-ylmethyl)-N-(pyridin-4-ylmethyl)propan-1-amine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -5.439371
• LogD (pH = 7.4): -2.8241663
• Log P: 0.8097725
• 摩尔折射率: 94.1253 cm^3
• 极化性: 36.506138 Å^3
• 极化表面积: 45.98 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.02
• LOG S: -0.05
• 极化表面积: 45.98 Å^2
• 可自由旋转的化学键: 8