N-methyl-N-[1-(3-phenylpropyl)piperidin-3-yl]-4-(1H-1,2,4-triazol-1-yl)butanamide

• ChemBase编号: 550101
• 分子式: C21H31N5O
• 平均质量: 369.50374
• 单一同位素质量: 369.25286064
• SMILES: n1cnn(c1)CCCC(=O)N(C1CN(CCCc2ccccc2)CCC1)C
• Canonical SMILES: O=C(N(C1CCCN(C1)CCCc1ccccc1)C)CCCn1cncn1
• InChI: InChI=1S/C21H31N5O/c1-24(21(27)12-7-15-26-18-22-17-23-26)20-11-6-14-25(16-20)13-5-10-19-8-3-2-4-9-19/h2-4,8-9,17-18,20H,5-7,10-16H2,1H3
• InChIKey: ZEVFFJYJQILNGJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-N-[1-(3-phenylpropyl)piperidin-3-yl]-4-(1H-1,2,4-triazol-1-yl)butanamide
• IUPAC传统名: N-methyl-N-[1-(3-phenylpropyl)piperidin-3-yl]-4-(1,2,4-triazol-1-yl)butanamide
• 别名: N-methyl-N-[1-(3-phenylpropyl)-3-piperidinyl]-4-(1H-1,2,4-triazol-1-yl)butanamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.8262483
• LogD (pH = 7.4): 0.8256524
• Log P: 2.300565
• 摩尔折射率: 120.489 cm^3
• 极化性: 41.718864 Å^3
• 极化表面积: 54.26 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 3.15
• LOG S: -2.71
• 极化表面积: 54.26 Å^2
• 可自由旋转的化学键: 9