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

• ChemBase编号: 597935
• 分子式: C19H27N5O
• 平均质量: 341.45058
• 单一同位素质量: 341.22156051
• SMILES: n1cnn(c1)CCCC(=O)NC1CN(CCc2ccccc2)CCC1
• Canonical SMILES: O=C(NC1CCCN(C1)CCc1ccccc1)CCCn1cncn1
• InChI: InChI=1S/C19H27N5O/c25-19(9-5-12-24-16-20-15-21-24)22-18-8-4-11-23(14-18)13-10-17-6-2-1-3-7-17/h1-3,6-7,15-16,18H,4-5,8-14H2,(H,22,25)
• InChIKey: FCJDJSDHZMBBNV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.31
• LOG S: -3.01
• 极化表面积: 63.05 Å^2
• 可自由旋转的化学键: 8

JChem

• 质子供体: 1
• LogD (pH = 5.5): -1.2192801
• LogD (pH = 7.4): 0.5368855
• Log P: 1.6323203
• 摩尔折射率: 110.9913 cm^3
• 极化性: 38.033848 Å^3
• 极化表面积: 63.05 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true
• Acid pKa: 15.578073
• 质子受体: 4