N-(1-{1-[1-(3-methylphenyl)piperidin-4-yl]piperidin-4-yl}-1H-pyrazol-5-yl)oxolane-3-carboxamide

• ChemBase编号: 576366
• 分子式: C25H35N5O2
• 平均质量: 437.5777
• 单一同位素质量: 437.27907539
• SMILES: c1(n(ncc1)C1CCN(C2CCN(c3cc(ccc3)C)CC2)CC1)NC(=O)C1COCC1
• Canonical SMILES: O=C(C1COCC1)Nc1ccnn1C1CCN(CC1)C1CCN(CC1)c1cccc(c1)C
• InChI: InChI=1S/C25H35N5O2/c1-19-3-2-4-23(17-19)29-12-6-21(7-13-29)28-14-8-22(9-15-28)30-24(5-11-26-30)27-25(31)20-10-16-32-18-20/h2-5,11,17,20-22H,6-10,12-16,18H2,1H3,(H,27,31)
• InChIKey: FDZKRSYWILXDCJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(1-{1-[1-(3-methylphenyl)piperidin-4-yl]piperidin-4-yl}-1H-pyrazol-5-yl)oxolane-3-carboxamide
• IUPAC传统名: N-(2-{1-[1-(3-methylphenyl)piperidin-4-yl]piperidin-4-yl}pyrazol-3-yl)oxolane-3-carboxamide
• 别名: N-{1-[1'-(3-methylphenyl)-1,4'-bipiperidin-4-yl]-1H-pyrazol-5-yl}tetrahydro-3-furancarboxamide

理论计算性质

Provided by Chembridge

• Log P: 2.28
• LOG S: -5.9
• 极化表面积: 62.63 Å^2
• 可自由旋转的化学键: 5
• 质子受体: 5
• 质子供体: 1

JChem

• 摩尔折射率: 139.5153 cm^3
• 极化性: 48.410713 Å^3
• 极化表面积: 62.63 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true
• Acid pKa: 13.3843355
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.0601472
• LogD (pH = 7.4): 0.28933468
• Log P: 2.3186057