N-[1-(3-phenylpropyl)piperidin-3-yl]-5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-a]azepine-3-carboxamide

• ChemBase编号: 540112
• 分子式: C22H31N5O
• 平均质量: 381.51444
• 单一同位素质量: 381.25286064
• SMILES: c1(n2c(nn1)CCCCC2)C(=O)NC1CN(CCCc2ccccc2)CCC1
• Canonical SMILES: O=C(c1nnc2n1CCCCC2)NC1CCCN(C1)CCCc1ccccc1
• InChI: InChI=1S/C22H31N5O/c28-22(21-25-24-20-13-5-2-6-16-27(20)21)23-19-12-8-15-26(17-19)14-7-11-18-9-3-1-4-10-18/h1,3-4,9-10,19H,2,5-8,11-17H2,(H,23,28)
• InChIKey: ZCOFYWNILHTXAN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[1-(3-phenylpropyl)piperidin-3-yl]-5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-a]azepine-3-carboxamide
• IUPAC传统名: N-[1-(3-phenylpropyl)piperidin-3-yl]-5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-a]azepine-3-carboxamide
• 别名: N-[1-(3-phenylpropyl)-3-piperidinyl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 12.904713
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.028817803
• LogD (pH = 7.4): 1.737656
• Log P: 2.7509785
• 摩尔折射率: 113.3149 cm^3
• 极化性: 42.47683 Å^3
• 极化表面积: 63.05 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: 3.23
• LOG S: -4.74
• 极化表面积: 63.05 Å^2
• 可自由旋转的化学键: 6