3-methyl-N-{1-[1-(quinolin-5-ylmethyl)piperidin-4-yl]-1H-pyrazol-5-yl}butanamide

• ChemBase编号: 374389
• 分子式: C23H29N5O
• 平均质量: 391.50926
• 单一同位素质量: 391.23721057
• SMILES: c1(n(ncc1)C1CCN(Cc2c3c(nccc3)ccc2)CC1)NC(=O)CC(C)C
• Canonical SMILES: CC(CC(=O)Nc1ccnn1C1CCN(CC1)Cc1cccc2c1cccn2)C
• InChI: InChI=1S/C23H29N5O/c1-17(2)15-23(29)26-22-8-12-25-28(22)19-9-13-27(14-10-19)16-18-5-3-7-21-20(18)6-4-11-24-21/h3-8,11-12,17,19H,9-10,13-16H2,1-2H3,(H,26,29)
• InChIKey: YZHKGPQDELOZMH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-methyl-N-{1-[1-(quinolin-5-ylmethyl)piperidin-4-yl]-1H-pyrazol-5-yl}butanamide
• IUPAC传统名: 3-methyl-N-{2-[1-(quinolin-5-ylmethyl)piperidin-4-yl]pyrazol-3-yl}butanamide
• 别名: 3-methyl-N-{1-[1-(5-quinolinylmethyl)-4-piperidinyl]-1H-pyrazol-5-yl}butanamide

理论计算性质

JChem

• Acid pKa: 13.519831
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.12862019
• LogD (pH = 7.4): 1.4694954
• Log P: 3.0691648
• 摩尔折射率: 126.8392 cm^3
• 极化性: 45.5377 Å^3
• 极化表面积: 63.05 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.87
• LOG S: -5.32
• 极化表面积: 63.05 Å^2
• 可自由旋转的化学键: 5