N-methyl-N-[1-(2-phenylethyl)piperidin-3-yl]-3-(1H-1,2,3,4-tetrazol-1-yl)propanamide

• ChemBase编号: 498905
• 分子式: C18H26N6O
• 平均质量: 342.43864
• 单一同位素质量: 342.21680948
• SMILES: n1nn(cn1)CCC(=O)N(C1CN(CCc2ccccc2)CCC1)C
• Canonical SMILES: O=C(N(C1CCCN(C1)CCc1ccccc1)C)CCn1cnnn1
• InChI: InChI=1S/C18H26N6O/c1-22(18(25)10-13-24-15-19-20-21-24)17-8-5-11-23(14-17)12-9-16-6-3-2-4-7-16/h2-4,6-7,15,17H,5,8-14H2,1H3
• InChIKey: JNMATFYYBBPYLT-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -1.7876978
• LogD (pH = 7.4): -0.069683656
• Log P: 1.2054607
• 摩尔折射率: 110.5321 cm^3
• 极化性: 37.176945 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: 6
• 质子供体: 0
• Log P: 2.63
• LOG S: -1.33
• 极化表面积: 67.15 Å^2
• 可自由旋转的化学键: 7