2,2-dimethyl-N-(1-{1-[(3-methylphenyl)methyl]piperidin-4-yl}-1H-pyrazol-5-yl)propanamide

• ChemBase编号: 349971
• 分子式: C21H30N4O
• 平均质量: 354.4891
• 单一同位素质量: 354.2419616
• SMILES: c1(n(ncc1)C1CCN(Cc2cc(ccc2)C)CC1)NC(=O)C(C)(C)C
• Canonical SMILES: Cc1cccc(c1)CN1CCC(CC1)n1nccc1NC(=O)C(C)(C)C
• InChI: InChI=1S/C21H30N4O/c1-16-6-5-7-17(14-16)15-24-12-9-18(10-13-24)25-19(8-11-22-25)23-20(26)21(2,3)4/h5-8,11,14,18H,9-10,12-13,15H2,1-4H3,(H,23,26)
• InChIKey: STKFWZKURTWBAL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2,2-dimethyl-N-(1-{1-[(3-methylphenyl)methyl]piperidin-4-yl}-1H-pyrazol-5-yl)propanamide
• IUPAC传统名: 2,2-dimethyl-N-(2-{1-[(3-methylphenyl)methyl]piperidin-4-yl}pyrazol-3-yl)propanamide
• 别名: 2,2-dimethyl-N-{1-[1-(3-methylbenzyl)-4-piperidinyl]-1H-pyrazol-5-yl}propanamide

理论计算性质

JChem

• Acid pKa: 13.378463
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.703028
• LogD (pH = 7.4): 2.3773155
• Log P: 3.7923443
• 摩尔折射率: 117.885 cm^3
• 极化性: 40.670567 Å^3
• 极化表面积: 50.16 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 3.27
• LOG S: -4.99
• 极化表面积: 50.16 Å^2
• 可自由旋转的化学键: 5