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

• ChemBase编号: 763662
• 分子式: C21H29N5O
• 平均质量: 367.48786
• 单一同位素质量: 367.23721057
• SMILES: n1(c(nnc1CN1CCCC1)C1CN(C(=O)Cc2ccccc2)CCC1)C
• Canonical SMILES: O=C(N1CCCC(C1)c1nnc(n1C)CN1CCCC1)Cc1ccccc1
• InChI: InChI=1S/C21H29N5O/c1-24-19(16-25-11-5-6-12-25)22-23-21(24)18-10-7-13-26(15-18)20(27)14-17-8-3-2-4-9-17/h2-4,8-9,18H,5-7,10-16H2,1H3
• InChIKey: FWEDWWNTYUDSQZ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.16400766
• LogD (pH = 7.4): 1.2136809
• Log P: 1.365193
• 摩尔折射率: 108.5425 cm^3
• 极化性: 40.98924 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: 2.09
• LOG S: -3.66
• 极化表面积: 54.26 Å^2
• 可自由旋转的化学键: 5