N-[2-(3-methoxyphenyl)-1-{1-[2-(2-methyl-1,3-thiazol-4-yl)acetyl]piperidin-4-yl}ethyl]-N,1-dimethyl-1H-pyrazole-3-carboxamide

• ChemBase编号: 481978
• 分子式: C26H33N5O3S
• 平均质量: 495.63692
• 单一同位素质量: 495.23041094
• SMILES: c1(C(=O)N(C(Cc2cc(OC)ccc2)C2CCN(C(=O)Cc3nc(sc3)C)CC2)C)nn(cc1)C
• Canonical SMILES: COc1cccc(c1)CC(N(C(=O)c1ccn(n1)C)C)C1CCN(CC1)C(=O)Cc1csc(n1)C
• InChI: InChI=1S/C26H33N5O3S/c1-18-27-21(17-35-18)16-25(32)31-12-8-20(9-13-31)24(15-19-6-5-7-22(14-19)34-4)30(3)26(33)23-10-11-29(2)28-23/h5-7,10-11,14,17,20,24H,8-9,12-13,15-16H2,1-4H3
• InChIKey: QVVOIAPDCHPAEG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(3-methoxyphenyl)-1-{1-[2-(2-methyl-1,3-thiazol-4-yl)acetyl]piperidin-4-yl}ethyl]-N,1-dimethyl-1H-pyrazole-3-carboxamide
• IUPAC传统名: N-[2-(3-methoxyphenyl)-1-{1-[2-(2-methyl-1,3-thiazol-4-yl)acetyl]piperidin-4-yl}ethyl]-N,1-dimethylpyrazole-3-carboxamide
• 别名: N-(2-(3-methoxyphenyl)-1-{1-[(2-methyl-1,3-thiazol-4-yl)acetyl]-4-piperidinyl}ethyl)-N,1-dimethyl-1H-pyrazole-3-carboxamide

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.715169
• LogD (pH = 7.4): 2.7165105
• Log P: 2.7165277
• 摩尔折射率: 147.5015 cm^3
• 极化性: 51.904484 Å^3
• 极化表面积: 80.56 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: 6
• 质子供体: 0
• Log P: 2.89
• LOG S: -4.71
• 极化表面积: 80.56 Å^2
• 可自由旋转的化学键: 7