3-{1-[3-(5-methyl-1H-pyrazol-1-yl)propanoyl]piperidin-4-yl}-N-(pyridin-3-ylmethyl)propanamide

• ChemBase编号: 353713
• 分子式: C21H29N5O2
• 平均质量: 383.48726
• 单一同位素质量: 383.23212519
• SMILES: n1(nccc1C)CCC(=O)N1CCC(CC1)CCC(=O)NCc1cnccc1
• Canonical SMILES: O=C(NCc1cccnc1)CCC1CCN(CC1)C(=O)CCn1nccc1C
• InChI: InChI=1S/C21H29N5O2/c1-17-6-11-24-26(17)14-9-21(28)25-12-7-18(8-13-25)4-5-20(27)23-16-19-3-2-10-22-15-19/h2-3,6,10-11,15,18H,4-5,7-9,12-14,16H2,1H3,(H,23,27)
• InChIKey: YPKXZCKAJBFDBR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{1-[3-(5-methyl-1H-pyrazol-1-yl)propanoyl]piperidin-4-yl}-N-(pyridin-3-ylmethyl)propanamide
• IUPAC传统名: 3-{1-[3-(5-methylpyrazol-1-yl)propanoyl]piperidin-4-yl}-N-(pyridin-3-ylmethyl)propanamide
• 别名: 3-{1-[3-(5-methyl-1H-pyrazol-1-yl)propanoyl]-4-piperidinyl}-N-(3-pyridinylmethyl)propanamide

理论计算性质

JChem

• Acid pKa: 15.3525
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.5129639
• LogD (pH = 7.4): 0.5848691
• Log P: 0.5858877
• 摩尔折射率: 119.2433 cm^3
• 极化性: 41.385582 Å^3
• 极化表面积: 80.12 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 0.31
• LOG S: -4.09
• 极化表面积: 80.12 Å^2
• 可自由旋转的化学键: 8