2-{3-[methyl(2-phenylethyl)amino]piperidin-1-yl}-N-(1-methyl-1H-pyrazol-4-yl)acetamide

• ChemBase编号: 589588
• 分子式: C20H29N5O
• 平均质量: 355.47716
• 单一同位素质量: 355.23721057
• SMILES: c1(cn(nc1)C)NC(=O)CN1CC(N(CCc2ccccc2)C)CCC1
• Canonical SMILES: O=C(Nc1cnn(c1)C)CN1CCCC(C1)N(CCc1ccccc1)C
• InChI: InChI=1S/C20H29N5O/c1-23(12-10-17-7-4-3-5-8-17)19-9-6-11-25(15-19)16-20(26)22-18-13-21-24(2)14-18/h3-5,7-8,13-14,19H,6,9-12,15-16H2,1-2H3,(H,22,26)
• InChIKey: BOXADMINQLXDRV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{3-[methyl(2-phenylethyl)amino]piperidin-1-yl}-N-(1-methyl-1H-pyrazol-4-yl)acetamide
• IUPAC传统名: 2-{3-[methyl(2-phenylethyl)amino]piperidin-1-yl}-N-(1-methylpyrazol-4-yl)acetamide
• 别名: 2-{3-[methyl(2-phenylethyl)amino]-1-piperidinyl}-N-(1-methyl-1H-pyrazol-4-yl)acetamide

理论计算性质

JChem

• Acid pKa: 11.438378
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.3140744
• LogD (pH = 7.4): 0.10019516
• Log P: 2.0276582
• 摩尔折射率: 117.8513 cm^3
• 极化性: 40.355312 Å^3
• 极化表面积: 53.4 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: 4
• 质子供体: 1
• Log P: 2.4
• LOG S: -3.84
• 极化表面积: 53.4 Å^2
• 可自由旋转的化学键: 7