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

• ChemBase编号: 722452
• 分子式: C21H34N4O3
• 平均质量: 390.51966
• 单一同位素质量: 390.26309097
• SMILES: n1[nH]c(c(c1CCC(=O)N1CCC(CC1)CCC(=O)NCC1OCCC1)C)C
• Canonical SMILES: O=C(NCC1CCCO1)CCC1CCN(CC1)C(=O)CCc1n[nH]c(c1C)C
• InChI: InChI=1S/C21H34N4O3/c1-15-16(2)23-24-19(15)6-8-21(27)25-11-9-17(10-12-25)5-7-20(26)22-14-18-4-3-13-28-18/h17-18H,3-14H2,1-2H3,(H,22,26)(H,23,24)
• InChIKey: MQGHJZYNGPZJCA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{1-[3-(4,5-dimethyl-1H-pyrazol-3-yl)propanoyl]piperidin-4-yl}-N-(oxolan-2-ylmethyl)propanamide
• IUPAC传统名: 3-{1-[3-(4,5-dimethyl-1H-pyrazol-3-yl)propanoyl]piperidin-4-yl}-N-(oxolan-2-ylmethyl)propanamide
• 别名: 3-{1-[3-(4,5-dimethyl-1H-pyrazol-3-yl)propanoyl]piperidin-4-yl}-N-(tetrahydrofuran-2-ylmethyl)propanamide

理论计算性质

JChem

• Acid pKa: 15.426823
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.128419
• LogD (pH = 7.4): 1.1286552
• Log P: 1.1286582
• 摩尔折射率: 109.5683 cm^3
• 极化性: 41.80133 Å^3
• 极化表面积: 87.32 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: 2
• Log P: 0.67
• LOG S: -2.62
• 极化表面积: 87.32 Å^2
• 可自由旋转的化学键: 8