N-[(1-methylpiperidin-4-yl)methyl]-N-(2-phenylethyl)-5H,6H,7H,8H,9H-[1,2,3,4]tetrazolo[1,5-a]azepine-9-carboxamide

• ChemBase编号: 425095
• 分子式: C22H32N6O
• 平均质量: 396.52908
• 单一同位素质量: 396.26375967
• SMILES: c12C(C(=O)N(CC3CCN(CC3)C)CCc3ccccc3)CCCCn1nnn2
• Canonical SMILES: CN1CCC(CC1)CN(C(=O)C1CCCCn2c1nnn2)CCc1ccccc1
• InChI: InChI=1S/C22H32N6O/c1-26-14-10-19(11-15-26)17-27(16-12-18-7-3-2-4-8-18)22(29)20-9-5-6-13-28-21(20)23-24-25-28/h2-4,7-8,19-20H,5-6,9-17H2,1H3
• InChIKey: BKKPNWZAWLCZDN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(1-methylpiperidin-4-yl)methyl]-N-(2-phenylethyl)-5H,6H,7H,8H,9H-[1,2,3,4]tetrazolo[1,5-a]azepine-9-carboxamide
• IUPAC传统名: N-[(1-methylpiperidin-4-yl)methyl]-N-(2-phenylethyl)-5H,6H,7H,8H,9H-[1,2,3,4]tetrazolo[1,5-a]azepine-9-carboxamide
• 别名: N-[(1-methylpiperidin-4-yl)methyl]-N-(2-phenylethyl)-6,7,8,9-tetrahydro-5H-tetrazolo[1,5-a]azepine-9-carboxamide

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -0.70927876
• LogD (pH = 7.4): 0.9052689
• Log P: 2.4675462
• 摩尔折射率: 127.6166 cm^3
• 极化性: 43.8059 Å^3
• 极化表面积: 67.15 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: 5
• 质子供体: 0
• Log P: 1.81
• LOG S: -3.64
• 极化表面积: 67.15 Å^2
• 可自由旋转的化学键: 6