3-{1-[3-(3,5-dimethyl-1H-pyrazol-1-yl)propanoyl]piperidin-3-yl}-N-methyl-N-[2-(pyridin-2-yl)ethyl]propanamide

• ChemBase编号: 742628
• 分子式: C24H35N5O2
• 平均质量: 425.567
• 单一同位素质量: 425.27907539
• SMILES: n1(nc(cc1C)C)CCC(=O)N1CC(CCC(=O)N(CCc2ncccc2)C)CCC1
• Canonical SMILES: O=C(N(CCc1ccccn1)C)CCC1CCCN(C1)C(=O)CCn1nc(cc1C)C
• InChI: InChI=1S/C24H35N5O2/c1-19-17-20(2)29(26-19)16-12-24(31)28-14-6-7-21(18-28)9-10-23(30)27(3)15-11-22-8-4-5-13-25-22/h4-5,8,13,17,21H,6-7,9-12,14-16,18H2,1-3H3
• InChIKey: VZHRXCMIRFUKDD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{1-[3-(3,5-dimethyl-1H-pyrazol-1-yl)propanoyl]piperidin-3-yl}-N-methyl-N-[2-(pyridin-2-yl)ethyl]propanamide
• IUPAC传统名: 3-{1-[3-(3,5-dimethylpyrazol-1-yl)propanoyl]piperidin-3-yl}-N-methyl-N-[2-(pyridin-2-yl)ethyl]propanamide
• 别名: 3-{1-[3-(3,5-dimethyl-1H-pyrazol-1-yl)propanoyl]-3-piperidinyl}-N-methyl-N-[2-(2-pyridinyl)ethyl]propanamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.2903678
• LogD (pH = 7.4): 1.3367496
• Log P: 1.3373723
• 摩尔折射率: 132.8317 cm^3
• 极化性: 46.826904 Å^3
• 极化表面积: 71.33 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 0.92
• LOG S: -4.96
• 极化表面积: 71.33 Å^2
• 可自由旋转的化学键: 9