N-(2-methoxyethyl)-3-(1-{[5-(propan-2-yl)-1H-pyrazol-3-yl]methyl}piperidin-4-yl)propanamide

• ChemBase编号: 374512
• 分子式: C18H32N4O2
• 平均质量: 336.47228
• 单一同位素质量: 336.25252628
• SMILES: n1[nH]c(cc1CN1CCC(CCC(=O)NCCOC)CC1)C(C)C
• Canonical SMILES: COCCNC(=O)CCC1CCN(CC1)Cc1n[nH]c(c1)C(C)C
• InChI: InChI=1S/C18H32N4O2/c1-14(2)17-12-16(20-21-17)13-22-9-6-15(7-10-22)4-5-18(23)19-8-11-24-3/h12,14-15H,4-11,13H2,1-3H3,(H,19,23)(H,20,21)
• InChIKey: OMZDUKBFLJDESV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.1699505
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.67945296
• LogD (pH = 7.4): 1.0139819
• Log P: 1.4633937
• 摩尔折射率: 97.2316 cm^3
• 极化性: 37.377453 Å^3
• 极化表面积: 70.25 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 1.51
• LOG S: -3.0
• 极化表面积: 70.25 Å^2
• 可自由旋转的化学键: 7