1-[3-(2H-1,3-benzodioxol-5-ylmethyl)-3-methylpiperidin-1-yl]-3-(5-methyl-1H-1,2,4-triazol-3-yl)propan-1-one

• ChemBase编号: 582361
• 分子式: C20H26N4O3
• 平均质量: 370.44544
• 单一同位素质量: 370.20049071
• SMILES: n1c(n[nH]c1C)CCC(=O)N1CC(Cc2cc3c(OCO3)cc2)(CCC1)C
• Canonical SMILES: O=C(N1CCCC(C1)(C)Cc1ccc2c(c1)OCO2)CCc1n[nH]c(n1)C
• InChI: InChI=1S/C20H26N4O3/c1-14-21-18(23-22-14)6-7-19(25)24-9-3-8-20(2,12-24)11-15-4-5-16-17(10-15)27-13-26-16/h4-5,10H,3,6-9,11-13H2,1-2H3,(H,21,22,23)
• InChIKey: GRCLMTIWDWKSGL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[3-(2H-1,3-benzodioxol-5-ylmethyl)-3-methylpiperidin-1-yl]-3-(5-methyl-1H-1,2,4-triazol-3-yl)propan-1-one
• IUPAC传统名: 1-[3-(2H-1,3-benzodioxol-5-ylmethyl)-3-methylpiperidin-1-yl]-3-(5-methyl-1H-1,2,4-triazol-3-yl)propan-1-one
• 别名: 3-(1,3-benzodioxol-5-ylmethyl)-3-methyl-1-[3-(5-methyl-1H-1,2,4-triazol-3-yl)propanoyl]piperidine

理论计算性质

JChem

• Acid pKa: 9.131255
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.7061245
• LogD (pH = 7.4): 2.6991498
• Log P: 2.7069216
• 摩尔折射率: 101.9681 cm^3
• 极化性: 38.98936 Å^3
• 极化表面积: 80.34 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: 1
• Log P: 2.73
• LOG S: -4.9
• 极化表面积: 80.34 Å^2
• 可自由旋转的化学键: 5