1-{[3,4-dimethoxy-5-(prop-2-en-1-yl)phenyl]methyl}-4-[(4-methyl-4H-1,2,4-triazol-3-yl)methyl]piperidine

• ChemBase编号: 418084
• 分子式: C21H30N4O2
• 平均质量: 370.4885
• 单一同位素质量: 370.23687622
• SMILES: c1(n(cnn1)C)CC1CCN(Cc2cc(c(c(c2)CC=C)OC)OC)CC1
• Canonical SMILES: C=CCc1cc(CN2CCC(CC2)Cc2nncn2C)cc(c1OC)OC
• InChI: InChI=1S/C21H30N4O2/c1-5-6-18-11-17(12-19(26-3)21(18)27-4)14-25-9-7-16(8-10-25)13-20-23-22-15-24(20)2/h5,11-12,15-16H,1,6-10,13-14H2,2-4H3
• InChIKey: IZMWXWGAEKZJKS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{[3,4-dimethoxy-5-(prop-2-en-1-yl)phenyl]methyl}-4-[(4-methyl-4H-1,2,4-triazol-3-yl)methyl]piperidine
• IUPAC传统名: 1-{[3,4-dimethoxy-5-(prop-2-en-1-yl)phenyl]methyl}-4-[(4-methyl-1,2,4-triazol-3-yl)methyl]piperidine
• 别名: 1-(3-allyl-4,5-dimethoxybenzyl)-4-[(4-methyl-4H-1,2,4-triazol-3-yl)methyl]piperidine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -0.31480962
• LogD (pH = 7.4): 1.4562532
• Log P: 2.4239936
• 摩尔折射率: 110.6941 cm^3
• 极化性: 41.54189 Å^3
• 极化表面积: 52.41 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 2.23
• LOG S: -2.8
• 极化表面积: 52.41 Å^2
• 可自由旋转的化学键: 8