1-(6-methylhept-5-en-2-yl)-4-[4-(piperidine-1-carbonyl)-1H-1,2,3-triazol-1-yl]piperidine

• ChemBase编号: 472446
• 分子式: C21H35N5O
• 平均质量: 373.5355
• 单一同位素质量: 373.28416077
• SMILES: c1(nnn(c1)C1CCN(CC1)C(CCC=C(C)C)C)C(=O)N1CCCCC1
• Canonical SMILES: CC(N1CCC(CC1)n1nnc(c1)C(=O)N1CCCCC1)CCC=C(C)C
• InChI: InChI=1S/C21H35N5O/c1-17(2)8-7-9-18(3)24-14-10-19(11-15-24)26-16-20(22-23-26)21(27)25-12-5-4-6-13-25/h8,16,18-19H,4-7,9-15H2,1-3H3
• InChIKey: MTNWKAMCCBNWJK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(6-methylhept-5-en-2-yl)-4-[4-(piperidine-1-carbonyl)-1H-1,2,3-triazol-1-yl]piperidine
• IUPAC传统名: 1-(6-methylhept-5-en-2-yl)-4-[4-(piperidine-1-carbonyl)-1,2,3-triazol-1-yl]piperidine
• 别名: 1-(1,5-dimethyl-4-hexen-1-yl)-4-[4-(1-piperidinylcarbonyl)-1H-1,2,3-triazol-1-yl]piperidine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.30810225
• LogD (pH = 7.4): 0.92661715
• Log P: 3.0922961
• 摩尔折射率: 122.3043 cm^3
• 极化性: 41.997223 Å^3
• 极化表面积: 54.26 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 2.52
• LOG S: -4.26
• 极化表面积: 54.26 Å^2
• 可自由旋转的化学键: 6