1-{3-[benzyl(methyl)amino]piperidin-1-yl}-3-(5-methyl-1H-1,2,4-triazol-3-yl)propan-1-one

• ChemBase编号: 709845
• 分子式: C19H27N5O
• 平均质量: 341.45058
• 单一同位素质量: 341.22156051
• SMILES: n1c(n[nH]c1C)CCC(=O)N1CC(N(Cc2ccccc2)C)CCC1
• Canonical SMILES: CN(C1CCCN(C1)C(=O)CCc1n[nH]c(n1)C)Cc1ccccc1
• InChI: InChI=1S/C19H27N5O/c1-15-20-18(22-21-15)10-11-19(25)24-12-6-9-17(14-24)23(2)13-16-7-4-3-5-8-16/h3-5,7-8,17H,6,9-14H2,1-2H3,(H,20,21,22)
• InChIKey: HJLJJRSBFUXCGO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{3-[benzyl(methyl)amino]piperidin-1-yl}-3-(5-methyl-1H-1,2,4-triazol-3-yl)propan-1-one
• IUPAC传统名: 1-{3-[benzyl(methyl)amino]piperidin-1-yl}-3-(5-methyl-1H-1,2,4-triazol-3-yl)propan-1-one
• 别名: N-benzyl-N-methyl-1-[3-(5-methyl-1H-1,2,4-triazol-3-yl)propanoyl]-3-piperidinamine

理论计算性质

JChem

• Acid pKa: 9.281176
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.1049298
• LogD (pH = 7.4): 0.6248471
• Log P: 1.5721242
• 摩尔折射率: 100.3364 cm^3
• 极化性: 38.028427 Å^3
• 极化表面积: 65.12 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: 1
• Log P: 1.53
• LOG S: -3.0
• 极化表面积: 65.12 Å^2
• 可自由旋转的化学键: 6