methyl({2-[4-(4-methylpiperazine-1-carbonyl)-1H-1,2,3-triazol-1-yl]ethyl}){[(4S)-4-(prop-1-en-2-yl)cyclohex-1-en-1-yl]methyl}amine

• ChemBase编号: 543027
• 分子式: C21H34N6O
• 平均质量: 386.53426
• 单一同位素质量: 386.27940974
• SMILES: c1(nnn(c1)CCN(CC1=CC[C@@H](C(=C)C)CC1)C)C(=O)N1CCN(CC1)C
• Canonical SMILES: CN(CC1=CC[C@H](CC1)C(=C)C)CCn1nnc(c1)C(=O)N1CCN(CC1)C
• InChI: InChI=1S/C21H34N6O/c1-17(2)19-7-5-18(6-8-19)15-25(4)11-14-27-16-20(22-23-27)21(28)26-12-9-24(3)10-13-26/h5,16,19H,1,6-15H2,2-4H3/t19-/m1/s1
• InChIKey: HJVKVGLNXSCOCX-LJQANCHMSA-N

名称和登记号

名称

• IUPAC标准名: methyl({2-[4-(4-methylpiperazine-1-carbonyl)-1H-1,2,3-triazol-1-yl]ethyl}){[(4S)-4-(prop-1-en-2-yl)cyclohex-1-en-1-yl]methyl}amine
• IUPAC传统名: methyl({2-[4-(4-methylpiperazine-1-carbonyl)-1,2,3-triazol-1-yl]ethyl}){[(4S)-4-(prop-1-en-2-yl)cyclohex-1-en-1-yl]methyl}amine
• 别名: N-{[(4S)-4-isopropenyl-1-cyclohexen-1-yl]methyl}-N-methyl-2-{4-[(4-methyl-1-piperazinyl)carbonyl]-1H-1,2,3-triazol-1-yl}ethanamine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -2.0066652
• LogD (pH = 7.4): 0.82567096
• Log P: 2.0274553
• 摩尔折射率: 125.8811 cm^3
• 极化性: 43.283024 Å^3
• 极化表面积: 57.5 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: 6
• 质子供体: 0
• Log P: 3.59
• LOG S: -1.99
• 极化表面积: 57.5 Å^2
• 可自由旋转的化学键: 7