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

• ChemBase编号: 468364
• 分子式: C19H27N5O
• 平均质量: 341.45058
• 单一同位素质量: 341.22156051
• SMILES: N1(C(=O)CCCn2ncnc2)CC(N(Cc2ccccc2)C)CCC1
• Canonical SMILES: CN(C1CCCN(C1)C(=O)CCCn1cncn1)Cc1ccccc1
• InChI: InChI=1S/C19H27N5O/c1-22(13-17-7-3-2-4-8-17)18-9-5-11-23(14-18)19(25)10-6-12-24-16-20-15-21-24/h2-4,7-8,15-16,18H,5-6,9-14H2,1H3
• InChIKey: ONDKUQHXQJRTDM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -1.4875991
• LogD (pH = 7.4): 0.2047863
• Log P: 1.5673351
• 摩尔折射率: 111.133 cm^3
• 极化性: 38.10825 Å^3
• 极化表面积: 54.26 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 2.29
• LOG S: -1.36
• 极化表面积: 54.26 Å^2
• 可自由旋转的化学键: 7