1-[4-(1H-imidazol-1-yl)phenyl]-N-[4-(methylamino)butyl]piperidin-4-amine

• ChemBase编号: 764959
• 分子式: C19H29N5
• 平均质量: 327.46706
• 单一同位素质量: 327.24229595
• SMILES: n1(cncc1)c1ccc(N2CCC(CC2)NCCCCNC)cc1
• Canonical SMILES: CNCCCCNC1CCN(CC1)c1ccc(cc1)n1cncc1
• InChI: InChI=1S/C19H29N5/c1-20-10-2-3-11-22-17-8-13-23(14-9-17)18-4-6-19(7-5-18)24-15-12-21-16-24/h4-7,12,15-17,20,22H,2-3,8-11,13-14H2,1H3
• InChIKey: ZCGQISAUDYEPKO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[4-(1H-imidazol-1-yl)phenyl]-N-[4-(methylamino)butyl]piperidin-4-amine
• IUPAC传统名: 1-[4-(imidazol-1-yl)phenyl]-N-[4-(methylamino)butyl]piperidin-4-amine
• 别名: N-{1-[4-(1H-imidazol-1-yl)phenyl]piperidin-4-yl}-N'-methylbutane-1,4-diamine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -5.3918886
• LogD (pH = 7.4): -4.115898
• Log P: 1.7011313
• 摩尔折射率: 110.8258 cm^3
• 极化性: 39.3287 Å^3
• 极化表面积: 45.12 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: 3
• 质子供体: 2
• Log P: 1.4
• LOG S: -1.78
• 极化表面积: 45.12 Å^2
• 可自由旋转的化学键: 8