N,N-dimethyl-4-[(1E)-3-[methyl({2-[4-(piperidine-1-carbonyl)-1H-1,2,3-triazol-1-yl]ethyl})amino]prop-1-en-1-yl]aniline

• ChemBase编号: 437734
• 分子式: C22H32N6O
• 平均质量: 396.52908
• 单一同位素质量: 396.26375967
• SMILES: c1(nnn(c1)CCN(C/C=C/c1ccc(N(C)C)cc1)C)C(=O)N1CCCCC1
• Canonical SMILES: CN(CCn1nnc(c1)C(=O)N1CCCCC1)C/C=C/c1ccc(cc1)N(C)C
• InChI: InChI=1S/C22H32N6O/c1-25(2)20-11-9-19(10-12-20)8-7-13-26(3)16-17-28-18-21(23-24-28)22(29)27-14-5-4-6-15-27/h7-12,18H,4-6,13-17H2,1-3H3/b8-7+
• InChIKey: LBVDOPHPXYQGIE-BQYQJAHWSA-N

名称和登记号

名称

• IUPAC标准名: N,N-dimethyl-4-[(1E)-3-[methyl({2-[4-(piperidine-1-carbonyl)-1H-1,2,3-triazol-1-yl]ethyl})amino]prop-1-en-1-yl]aniline
• IUPAC传统名: N,N-dimethyl-4-[(1E)-3-[methyl({2-[4-(piperidine-1-carbonyl)-1,2,3-triazol-1-yl]ethyl})amino]prop-1-en-1-yl]aniline
• 别名: N,N-dimethyl-4-[(1E)-3-(methyl{2-[4-(1-piperidinylcarbonyl)-1H-1,2,3-triazol-1-yl]ethyl}amino)-1-propen-1-yl]aniline

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.24191695
• LogD (pH = 7.4): 2.0849714
• Log P: 3.015516
• 摩尔折射率: 131.3391 cm^3
• 极化性: 44.324158 Å^3
• 极化表面积: 57.5 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: 5
• 质子供体: 0
• Log P: 2.47
• LOG S: -4.06
• 极化表面积: 57.5 Å^2
• 可自由旋转的化学键: 7