N-methyl-N-[(1-methyl-1H-pyrazol-4-yl)methyl]-1-(2-phenylethyl)piperidin-3-amine

• ChemBase编号: 558525
• 分子式: C19H28N4
• 平均质量: 312.45242
• 单一同位素质量: 312.23139692
• SMILES: c1(cn(nc1)C)CN(C1CN(CCc2ccccc2)CCC1)C
• Canonical SMILES: Cn1ncc(c1)CN(C1CCCN(C1)CCc1ccccc1)C
• InChI: InChI=1S/C19H28N4/c1-21(14-18-13-20-22(2)15-18)19-9-6-11-23(16-19)12-10-17-7-4-3-5-8-17/h3-5,7-8,13,15,19H,6,9-12,14,16H2,1-2H3
• InChIKey: XKLNCBOCLJWTPG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-N-[(1-methyl-1H-pyrazol-4-yl)methyl]-1-(2-phenylethyl)piperidin-3-amine
• IUPAC传统名: N-methyl-N-[(1-methylpyrazol-4-yl)methyl]-1-(2-phenylethyl)piperidin-3-amine
• 别名: N-methyl-N-[(1-methyl-1H-pyrazol-4-yl)methyl]-1-(2-phenylethyl)-3-piperidinamine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -0.6958564
• LogD (pH = 7.4): 0.8334713
• Log P: 2.8398461
• 摩尔折射率: 108.102 cm^3
• 极化性: 37.34211 Å^3
• 极化表面积: 24.3 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: 0
• Log P: 3.08
• LOG S: -2.01
• 极化表面积: 24.3 Å^2
• 可自由旋转的化学键: 6