4-({1-[3-(3-methoxyphenyl)-1H-pyrazole-5-carbonyl]piperidin-4-yl}methyl)morpholine

• ChemBase编号: 526775
• 分子式: C21H28N4O3
• 平均质量: 384.47202
• 单一同位素质量: 384.21614078
• SMILES: c1(cc(n[nH]1)c1cc(OC)ccc1)C(=O)N1CCC(CN2CCOCC2)CC1
• Canonical SMILES: COc1cccc(c1)c1n[nH]c(c1)C(=O)N1CCC(CC1)CN1CCOCC1
• InChI: InChI=1S/C21H28N4O3/c1-27-18-4-2-3-17(13-18)19-14-20(23-22-19)21(26)25-7-5-16(6-8-25)15-24-9-11-28-12-10-24/h2-4,13-14,16H,5-12,15H2,1H3,(H,22,23)
• InChIKey: BGJXUNXMTSXKBP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-({1-[3-(3-methoxyphenyl)-1H-pyrazole-5-carbonyl]piperidin-4-yl}methyl)morpholine
• IUPAC传统名: 4-({1-[5-(3-methoxyphenyl)-2H-pyrazole-3-carbonyl]piperidin-4-yl}methyl)morpholine
• 别名: 4-[(1-{[3-(3-methoxyphenyl)-1H-pyrazol-5-yl]carbonyl}-4-piperidinyl)methyl]morpholine

理论计算性质

JChem

• Acid pKa: 9.346658
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.700135
• LogD (pH = 7.4): 1.0394008
• Log P: 1.4477923
• 摩尔折射率: 109.0657 cm^3
• 极化性: 42.618206 Å^3
• 极化表面积: 70.69 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: 5
• 质子供体: 1
• Log P: 0.22
• LOG S: -3.5
• 极化表面积: 70.69 Å^2
• 可自由旋转的化学键: 5