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

• ChemBase编号: 479014
• 分子式: C19H28N4
• 平均质量: 312.45242
• 单一同位素质量: 312.23139692
• SMILES: c1(cn(nc1)C)CN1CC(N(CCc2ccccc2)C)CCC1
• Canonical SMILES: Cn1ncc(c1)CN1CCCC(C1)N(CCc1ccccc1)C
• InChI: InChI=1S/C19H28N4/c1-21(12-10-17-7-4-3-5-8-17)19-9-6-11-23(16-19)15-18-13-20-22(2)14-18/h3-5,7-8,13-14,19H,6,9-12,15-16H2,1-2H3
• InChIKey: RFZDZEWKNSDXQD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-1-[(1-methyl-1H-pyrazol-4-yl)methyl]-N-(2-phenylethyl)piperidin-3-amine
• IUPAC传统名: N-methyl-1-[(1-methylpyrazol-4-yl)methyl]-N-(2-phenylethyl)piperidin-3-amine
• 别名: N-methyl-1-[(1-methyl-1H-pyrazol-4-yl)methyl]-N-(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): -0.7069957
• LogD (pH = 7.4): 0.5990039
• 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: -2.08
• 极化表面积: 24.3 Å^2
• 可自由旋转的化学键: 6