N-benzyl-N-methyl-3-(1-{[1-(propan-2-yl)-1H-pyrazol-4-yl]methyl}piperidin-4-yl)propanamide

• ChemBase编号: 379086
• 分子式: C23H34N4O
• 平均质量: 382.54226
• 单一同位素质量: 382.27326173
• SMILES: n1(ncc(c1)CN1CCC(CCC(=O)N(Cc2ccccc2)C)CC1)C(C)C
• Canonical SMILES: O=C(N(Cc1ccccc1)C)CCC1CCN(CC1)Cc1cnn(c1)C(C)C
• InChI: InChI=1S/C23H34N4O/c1-19(2)27-18-22(15-24-27)17-26-13-11-20(12-14-26)9-10-23(28)25(3)16-21-7-5-4-6-8-21/h4-8,15,18-20H,9-14,16-17H2,1-3H3
• InChIKey: CTVDXGYDHHCVRT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-benzyl-N-methyl-3-(1-{[1-(propan-2-yl)-1H-pyrazol-4-yl]methyl}piperidin-4-yl)propanamide
• IUPAC传统名: N-benzyl-3-{1-[(1-isopropylpyrazol-4-yl)methyl]piperidin-4-yl}-N-methylpropanamide
• 别名: N-benzyl-3-{1-[(1-isopropyl-1H-pyrazol-4-yl)methyl]-4-piperidinyl}-N-methylpropanamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.37034625
• LogD (pH = 7.4): 2.131978
• Log P: 3.1870492
• 摩尔折射率: 126.4577 cm^3
• 极化性: 44.443207 Å^3
• 极化表面积: 41.37 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.91
• LOG S: -4.08
• 极化表面积: 41.37 Å^2
• 可自由旋转的化学键: 7