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

• ChemBase编号: 726320
• 分子式: C24H33N5O
• 平均质量: 407.55172
• 单一同位素质量: 407.2685107
• SMILES: c1(n(ncc1)C1CCN(C2CCN(c3ccc(cc3)C)CC2)CC1)NC(=O)C1CC1
• Canonical SMILES: O=C(C1CC1)Nc1ccnn1C1CCN(CC1)C1CCN(CC1)c1ccc(cc1)C
• InChI: InChI=1S/C24H33N5O/c1-18-2-6-20(7-3-18)27-14-9-21(10-15-27)28-16-11-22(12-17-28)29-23(8-13-25-29)26-24(30)19-4-5-19/h2-3,6-8,13,19,21-22H,4-5,9-12,14-17H2,1H3,(H,26,30)
• InChIKey: MATGDJFCJIKFAV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.441457
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.42129254
• LogD (pH = 7.4): 0.9402292
• Log P: 2.9660573
• 摩尔折射率: 132.9188 cm^3
• 极化性: 45.876007 Å^3
• 极化表面积: 53.4 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: 4
• 质子供体: 1
• Log P: 2.68
• LOG S: -6.69
• 极化表面积: 53.4 Å^2
• 可自由旋转的化学键: 5