N-{1-[1-(3-methyl-5,6-dihydro-1,4-dioxine-2-carbonyl)piperidin-4-yl]-1H-pyrazol-5-yl}oxolane-3-carboxamide

• ChemBase编号: 781635
• 分子式: C19H26N4O5
• 平均质量: 390.43354
• 单一同位素质量: 390.19031995
• SMILES: C1(=C(OCCO1)C)C(=O)N1CCC(n2c(NC(=O)C3COCC3)ccn2)CC1
• Canonical SMILES: O=C(C1COCC1)Nc1ccnn1C1CCN(CC1)C(=O)C1=C(C)OCCO1
• InChI: InChI=1S/C19H26N4O5/c1-13-17(28-11-10-27-13)19(25)22-7-3-15(4-8-22)23-16(2-6-20-23)21-18(24)14-5-9-26-12-14/h2,6,14-15H,3-5,7-12H2,1H3,(H,21,24)
• InChIKey: XDDWLWQBRBUKSI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{1-[1-(3-methyl-5,6-dihydro-1,4-dioxine-2-carbonyl)piperidin-4-yl]-1H-pyrazol-5-yl}oxolane-3-carboxamide
• IUPAC传统名: N-{2-[1-(3-methyl-5,6-dihydro-1,4-dioxine-2-carbonyl)piperidin-4-yl]pyrazol-3-yl}oxolane-3-carboxamide
• 别名: N-(1-{1-[(3-methyl-5,6-dihydro-1,4-dioxin-2-yl)carbonyl]-4-piperidinyl}-1H-pyrazol-5-yl)tetrahydro-3-furancarboxamide

理论计算性质

JChem

• Acid pKa: 13.384283
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -1.11223
• LogD (pH = 7.4): -1.112157
• Log P: -1.1121557
• 摩尔折射率: 114.741 cm^3
• 极化性: 38.76569 Å^3
• 极化表面积: 94.92 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 1
• Log P: 0.06
• LOG S: -4.57
• 极化表面积: 94.92 Å^2
• 可自由旋转的化学键: 4