N-methyl-N-(2-phenylethyl)-1-(1-propyl-1H-pyrazole-5-carbonyl)piperidin-3-amine

• ChemBase编号: 675722
• 分子式: C21H30N4O
• 平均质量: 354.4891
• 单一同位素质量: 354.2419616
• SMILES: c1(C(=O)N2CC(N(CCc3ccccc3)C)CCC2)n(ncc1)CCC
• Canonical SMILES: CCCn1nccc1C(=O)N1CCCC(C1)N(CCc1ccccc1)C
• InChI: InChI=1S/C21H30N4O/c1-3-14-25-20(11-13-22-25)21(26)24-15-7-10-19(17-24)23(2)16-12-18-8-5-4-6-9-18/h4-6,8-9,11,13,19H,3,7,10,12,14-17H2,1-2H3
• InChIKey: VAYKXWGHMQQWLX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-N-(2-phenylethyl)-1-(1-propyl-1H-pyrazole-5-carbonyl)piperidin-3-amine
• IUPAC传统名: N-methyl-N-(2-phenylethyl)-1-(2-propylpyrazole-3-carbonyl)piperidin-3-amine
• 别名: N-methyl-N-(2-phenylethyl)-1-[(1-propyl-1H-pyrazol-5-yl)carbonyl]-3-piperidinamine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -0.19270824
• LogD (pH = 7.4): 1.4119452
• Log P: 2.995773
• 摩尔折射率: 117.5812 cm^3
• 极化性: 40.47107 Å^3
• 极化表面积: 41.37 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: 3
• 质子供体: 0
• Log P: 1.53
• LOG S: -3.09
• 极化表面积: 41.37 Å^2
• 可自由旋转的化学键: 7