1-(cyclohex-3-ene-1-carbonyl)-4-{[4-(pyrrolidin-1-ylmethyl)-1H-1,2,3-triazol-1-yl]methyl}piperidine

• ChemBase编号: 694655
• 分子式: C20H31N5O
• 平均质量: 357.49304
• 单一同位素质量: 357.25286064
• SMILES: n1nc(cn1CC1CCN(C(=O)C2CC=CCC2)CC1)CN1CCCC1
• Canonical SMILES: O=C(N1CCC(CC1)Cn1nnc(c1)CN1CCCC1)C1CCC=CC1
• InChI: InChI=1S/C20H31N5O/c26-20(18-6-2-1-3-7-18)24-12-8-17(9-13-24)14-25-16-19(21-22-25)15-23-10-4-5-11-23/h1-2,16-18H,3-15H2
• InChIKey: LKTQRVHZGZVDIT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(cyclohex-3-ene-1-carbonyl)-4-{[4-(pyrrolidin-1-ylmethyl)-1H-1,2,3-triazol-1-yl]methyl}piperidine
• IUPAC传统名: 1-(cyclohex-3-ene-1-carbonyl)-4-{[4-(pyrrolidin-1-ylmethyl)-1,2,3-triazol-1-yl]methyl}piperidine
• 别名: 1-(cyclohex-3-en-1-ylcarbonyl)-4-{[4-(pyrrolidin-1-ylmethyl)-1H-1,2,3-triazol-1-yl]methyl}piperidine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.036715463
• LogD (pH = 7.4): 1.622426
• Log P: 1.9147779
• 摩尔折射率: 115.739 cm^3
• 极化性: 39.63194 Å^3
• 极化表面积: 54.26 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: 4
• 质子供体: 0
• Log P: 0.76
• LOG S: -2.46
• 极化表面积: 54.26 Å^2
• 可自由旋转的化学键: 5