3-(5-methyl-1H-1,2,3,4-tetrazol-1-yl)-N-(1-methylpiperidin-4-yl)-N-(2-phenylethyl)propanamide

• ChemBase编号: 817959
• 分子式: C19H28N6O
• 平均质量: 356.46522
• 单一同位素质量: 356.23245955
• SMILES: n1nn(c(n1)C)CCC(=O)N(CCc1ccccc1)C1CCN(CC1)C
• Canonical SMILES: CN1CCC(CC1)N(C(=O)CCn1nnnc1C)CCc1ccccc1
• InChI: InChI=1S/C19H28N6O/c1-16-20-21-22-25(16)15-11-19(26)24(18-9-12-23(2)13-10-18)14-8-17-6-4-3-5-7-17/h3-7,18H,8-15H2,1-2H3
• InChIKey: ZKFUXRCIPOHTDV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(5-methyl-1H-1,2,3,4-tetrazol-1-yl)-N-(1-methylpiperidin-4-yl)-N-(2-phenylethyl)propanamide
• IUPAC传统名: 3-(5-methyl-1,2,3,4-tetrazol-1-yl)-N-(1-methylpiperidin-4-yl)-N-(2-phenylethyl)propanamide
• 别名: N-(1-methyl-4-piperidinyl)-3-(5-methyl-1H-tetrazol-1-yl)-N-(2-phenylethyl)propanamide

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -1.9741921
• LogD (pH = 7.4): -0.21718697
• Log P: 0.8711224
• 摩尔折射率: 115.1936 cm^3
• 极化性: 39.01308 Å^3
• 极化表面积: 67.15 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: 1.27
• LOG S: -2.88
• 极化表面积: 67.15 Å^2
• 可自由旋转的化学键: 7