1-[(4-methylphenyl)methyl]-3-{[4-(pyrrolidine-1-carbonyl)-1H-1,2,3-triazol-1-yl]methyl}piperidine

• ChemBase编号: 527622
• 分子式: C21H29N5O
• 平均质量: 367.48786
• 单一同位素质量: 367.23721057
• SMILES: c1(nnn(c1)CC1CN(Cc2ccc(cc2)C)CCC1)C(=O)N1CCCC1
• Canonical SMILES: Cc1ccc(cc1)CN1CCCC(C1)Cn1nnc(c1)C(=O)N1CCCC1
• InChI: InChI=1S/C21H29N5O/c1-17-6-8-18(9-7-17)13-24-10-4-5-19(14-24)15-26-16-20(22-23-26)21(27)25-11-2-3-12-25/h6-9,16,19H,2-5,10-15H2,1H3
• InChIKey: JROHLRBYEITVSH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(4-methylphenyl)methyl]-3-{[4-(pyrrolidine-1-carbonyl)-1H-1,2,3-triazol-1-yl]methyl}piperidine
• IUPAC传统名: 1-[(4-methylphenyl)methyl]-3-{[4-(pyrrolidine-1-carbonyl)-1,2,3-triazol-1-yl]methyl}piperidine
• 别名: 1-(4-methylbenzyl)-3-{[4-(1-pyrrolidinylcarbonyl)-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): -0.34435415
• LogD (pH = 7.4): 1.2293476
• Log P: 2.8767283
• 摩尔折射率: 119.1833 cm^3
• 极化性: 40.703896 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: 5
• 质子供体: 0
• Log P: 2.39
• LOG S: -3.66
• 极化表面积: 54.26 Å^2
• 可自由旋转的化学键: 5