N-methyl-N-(2-phenyl-1-{1-[2-(1,3-thiazol-4-yl)acetyl]piperidin-4-yl}ethyl)-2-(1H-pyrazol-1-yl)acetamide

• ChemBase编号: 405839
• 分子式: C24H29N5O2S
• 平均质量: 451.58436
• 单一同位素质量: 451.20419619
• SMILES: C(=O)(N(C(C1CCN(C(=O)Cc2ncsc2)CC1)Cc1ccccc1)C)Cn1nccc1
• Canonical SMILES: CN(C(C1CCN(CC1)C(=O)Cc1ncsc1)Cc1ccccc1)C(=O)Cn1cccn1
• InChI: InChI=1S/C24H29N5O2S/c1-27(24(31)16-29-11-5-10-26-29)22(14-19-6-3-2-4-7-19)20-8-12-28(13-9-20)23(30)15-21-17-32-18-25-21/h2-7,10-11,17-18,20,22H,8-9,12-16H2,1H3
• InChIKey: TWSGTGZMMPKVKI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-N-(2-phenyl-1-{1-[2-(1,3-thiazol-4-yl)acetyl]piperidin-4-yl}ethyl)-2-(1H-pyrazol-1-yl)acetamide
• IUPAC传统名: N-methyl-N-(2-phenyl-1-{1-[2-(1,3-thiazol-4-yl)acetyl]piperidin-4-yl}ethyl)-2-(pyrazol-1-yl)acetamide
• 别名: N-methyl-N-{2-phenyl-1-[1-(1,3-thiazol-4-ylacetyl)-4-piperidinyl]ethyl}-2-(1H-pyrazol-1-yl)acetamide

理论计算性质

JChem

• 可自由旋转的化学键: 8
• 里宾斯基五规则: true
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.1853726
• LogD (pH = 7.4): 2.1856804
• Log P: 2.1856842
• 摩尔折射率: 135.798 cm^3
• 极化性: 47.89679 Å^3
• 极化表面积: 71.33 Å^2

Provided by Chembridge

• 可自由旋转的化学键: 8
• 质子受体: 5
• 质子供体: 0
• Log P: 3.03
• LOG S: -3.5
• 极化表面积: 71.33 Å^2