1-[(5-cyclopropyl-1-methyl-1H-pyrazol-4-yl)methyl]-3-[(2-methyl-1H-imidazol-1-yl)methyl]piperidine

• ChemBase编号: 455146
• 分子式: C18H27N5
• 平均质量: 313.44048
• 单一同位素质量: 313.22664589
• SMILES: c1(c(n(nc1)C)C1CC1)CN1CC(Cn2c(ncc2)C)CCC1
• Canonical SMILES: Cn1ncc(c1C1CC1)CN1CCCC(C1)Cn1ccnc1C
• InChI: InChI=1S/C18H27N5/c1-14-19-7-9-23(14)12-15-4-3-8-22(11-15)13-17-10-20-21(2)18(17)16-5-6-16/h7,9-10,15-16H,3-6,8,11-13H2,1-2H3
• InChIKey: VONYHXIBTGKZKM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(5-cyclopropyl-1-methyl-1H-pyrazol-4-yl)methyl]-3-[(2-methyl-1H-imidazol-1-yl)methyl]piperidine
• IUPAC传统名: 1-[(5-cyclopropyl-1-methylpyrazol-4-yl)methyl]-3-[(2-methylimidazol-1-yl)methyl]piperidine
• 别名: 1-[(5-cyclopropyl-1-methyl-1H-pyrazol-4-yl)methyl]-3-[(2-methyl-1H-imidazol-1-yl)methyl]piperidine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -2.3570335
• LogD (pH = 7.4): -0.06765163
• Log P: 1.506144
• 摩尔折射率: 104.3796 cm^3
• 极化性: 35.38976 Å^3
• 极化表面积: 38.88 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 1.13
• LOG S: -1.44
• 极化表面积: 38.88 Å^2
• 可自由旋转的化学键: 5