1-{[2,5-dimethyl-1-(4H-1,2,4-triazol-4-yl)-1H-pyrrol-3-yl]methyl}-3-(4-methylphenoxymethyl)piperidine

• ChemBase编号: 762220
• 分子式: C22H29N5O
• 平均质量: 379.49856
• 单一同位素质量: 379.23721057
• SMILES: n1(n2cnnc2)c(cc(c1C)CN1CC(COc2ccc(cc2)C)CCC1)C
• Canonical SMILES: Cc1ccc(cc1)OCC1CCCN(C1)Cc1cc(n(c1C)n1cnnc1)C
• InChI: InChI=1S/C22H29N5O/c1-17-6-8-22(9-7-17)28-14-20-5-4-10-25(12-20)13-21-11-18(2)27(19(21)3)26-15-23-24-16-26/h6-9,11,15-16,20H,4-5,10,12-14H2,1-3H3
• InChIKey: DVMPPCWVZKVILP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{[2,5-dimethyl-1-(4H-1,2,4-triazol-4-yl)-1H-pyrrol-3-yl]methyl}-3-(4-methylphenoxymethyl)piperidine
• IUPAC传统名: 1-{[2,5-dimethyl-1-(1,2,4-triazol-4-yl)pyrrol-3-yl]methyl}-3-(4-methylphenoxymethyl)piperidine
• 别名: 1-{[2,5-dimethyl-1-(4H-1,2,4-triazol-4-yl)-1H-pyrrol-3-yl]methyl}-3-[(4-methylphenoxy)methyl]piperidine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -1.0102894
• LogD (pH = 7.4): 0.6749799
• Log P: 2.0583558
• 摩尔折射率: 117.8539 cm^3
• 极化性: 42.795467 Å^3
• 极化表面积: 48.11 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: 4
• 质子供体: 0
• Log P: 3.9
• LOG S: -4.29
• 极化表面积: 48.11 Å^2
• 可自由旋转的化学键: 6