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

• ChemBase编号: 527145
• 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(Nc2ccc(cc2)C(C)C)CCC1
• Canonical SMILES: O=C(Nc1cnn(c1)C)CN1CCCC(C1)Nc1ccc(cc1)C(C)C
• InChI: InChI=1S/C20H29N5O/c1-15(2)16-6-8-17(9-7-16)22-18-5-4-10-25(13-18)14-20(26)23-19-11-21-24(3)12-19/h6-9,11-12,15,18,22H,4-5,10,13-14H2,1-3H3,(H,23,26)
• InChIKey: BDLSNQGBABROOF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.43492
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.0858316
• LogD (pH = 7.4): 2.3919067
• Log P: 2.5153875
• 摩尔折射率: 118.9382 cm^3
• 极化性: 39.96473 Å^3
• 极化表面积: 62.19 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: 3
• 质子供体: 2
• Log P: 3.07
• LOG S: -4.41
• 极化表面积: 62.19 Å^2
• 可自由旋转的化学键: 6