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

• ChemBase编号: 739899
• 分子式: C19H30N4
• 平均质量: 314.4683
• 单一同位素质量: 314.24704698
• SMILES: c1(n(cnn1)C)CC1CCN(CC2=CC[C@@H](C(=C)C)CC2)CC1
• Canonical SMILES: CC(=C)[C@H]1CCC(=CC1)CN1CCC(CC1)Cc1nncn1C
• InChI: InChI=1S/C19H30N4/c1-15(2)18-6-4-17(5-7-18)13-23-10-8-16(9-11-23)12-19-21-20-14-22(19)3/h4,14,16,18H,1,5-13H2,2-3H3/t18-/m1/s1
• InChIKey: BMYQJNHMFBXUQN-GOSISDBHSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(4-methyl-4H-1,2,4-triazol-3-yl)methyl]-1-{[(4S)-4-(prop-1-en-2-yl)cyclohex-1-en-1-yl]methyl}piperidine
• IUPAC传统名: 4-[(4-methyl-1,2,4-triazol-3-yl)methyl]-1-{[(4S)-4-(prop-1-en-2-yl)cyclohex-1-en-1-yl]methyl}piperidine
• 别名: 1-{[(4S)-4-isopropenylcyclohex-1-en-1-yl]methyl}-4-[(4-methyl-4H-1,2,4-triazol-3-yl)methyl]piperidine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -0.92079836
• LogD (pH = 7.4): 0.56172514
• Log P: 2.373911
• 摩尔折射率: 98.8615 cm^3
• 极化性: 37.010933 Å^3
• 极化表面积: 33.95 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: 3.04
• LOG S: -3.08
• 极化表面积: 33.95 Å^2
• 可自由旋转的化学键: 5