[(4-cyclopropyl-5-{1-[(2E)-3-phenylprop-2-en-1-yl]piperidin-4-yl}-4H-1,2,4-triazol-3-yl)methyl]dimethylamine

• ChemBase编号: 647891
• 分子式: C22H31N5
• 平均质量: 365.51504
• 单一同位素质量: 365.25794602
• SMILES: n1(c(nnc1C1CCN(CC1)C/C=C/c1ccccc1)CN(C)C)C1CC1
• Canonical SMILES: CN(Cc1nnc(n1C1CC1)C1CCN(CC1)C/C=C/c1ccccc1)C
• InChI: InChI=1S/C22H31N5/c1-25(2)17-21-23-24-22(27(21)20-10-11-20)19-12-15-26(16-13-19)14-6-9-18-7-4-3-5-8-18/h3-9,19-20H,10-17H2,1-2H3/b9-6+
• InChIKey: LGBROXZGNNPMSD-RMKNXTFCSA-N

名称和登记号

名称

• IUPAC标准名: [(4-cyclopropyl-5-{1-[(2E)-3-phenylprop-2-en-1-yl]piperidin-4-yl}-4H-1,2,4-triazol-3-yl)methyl]dimethylamine
• IUPAC传统名: [(4-cyclopropyl-5-{1-[(2E)-3-phenylprop-2-en-1-yl]piperidin-4-yl}-1,2,4-triazol-3-yl)methyl]dimethylamine
• 别名: 1-(4-cyclopropyl-5-{1-[(2E)-3-phenylprop-2-en-1-yl]piperidin-4-yl}-4H-1,2,4-triazol-3-yl)-N,N-dimethylmethanamine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -1.2631006
• LogD (pH = 7.4): 1.5224938
• Log P: 2.5422072
• 摩尔折射率: 114.3048 cm^3
• 极化性: 42.92911 Å^3
• 极化表面积: 37.19 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.35
• LOG S: -2.86
• 极化表面积: 37.19 Å^2
• 可自由旋转的化学键: 7