1-{4-[4-methyl-5-(pyrrolidin-1-ylmethyl)-4H-1,2,4-triazol-3-yl]piperidin-1-yl}-2-phenoxyethan-1-one

• ChemBase编号: 599928
• 分子式: C21H29N5O2
• 平均质量: 383.48726
• 单一同位素质量: 383.23212519
• SMILES: n1(c(nnc1C1CCN(C(=O)COc2ccccc2)CC1)CN1CCCC1)C
• Canonical SMILES: O=C(N1CCC(CC1)c1nnc(n1C)CN1CCCC1)COc1ccccc1
• InChI: InChI=1S/C21H29N5O2/c1-24-19(15-25-11-5-6-12-25)22-23-21(24)17-9-13-26(14-10-17)20(27)16-28-18-7-3-2-4-8-18/h2-4,7-8,17H,5-6,9-16H2,1H3
• InChIKey: HMJFSNFHZPPXSC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{4-[4-methyl-5-(pyrrolidin-1-ylmethyl)-4H-1,2,4-triazol-3-yl]piperidin-1-yl}-2-phenoxyethan-1-one
• IUPAC传统名: 1-{4-[4-methyl-5-(pyrrolidin-1-ylmethyl)-1,2,4-triazol-3-yl]piperidin-1-yl}-2-phenoxyethanone
• 别名: 4-[4-methyl-5-(pyrrolidin-1-ylmethyl)-4H-1,2,4-triazol-3-yl]-1-(phenoxyacetyl)piperidine

理论计算性质

JChem

• Acid pKa: 16.586283
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -0.63851416
• LogD (pH = 7.4): 0.73998046
• Log P: 0.89184934
• 摩尔折射率: 109.9367 cm^3
• 极化性: 41.672897 Å^3
• 极化表面积: 63.49 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: 1.67
• LOG S: -3.42
• 极化表面积: 63.49 Å^2
• 可自由旋转的化学键: 6