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

• ChemBase编号: 602976
• 分子式: C26H32N4O3S
• 平均质量: 480.62228
• 单一同位素质量: 480.2195119
• SMILES: c1(C(=O)N(C(Cc2cc(OC)ccc2)C2CCN(C(=O)Cc3cscc3)CC2)C)nn(cc1)C
• Canonical SMILES: COc1cccc(c1)CC(N(C(=O)c1ccn(n1)C)C)C1CCN(CC1)C(=O)Cc1ccsc1
• InChI: InChI=1S/C26H32N4O3S/c1-28-11-9-23(27-28)26(32)29(2)24(16-19-5-4-6-22(15-19)33-3)21-7-12-30(13-8-21)25(31)17-20-10-14-34-18-20/h4-6,9-11,14-15,18,21,24H,7-8,12-13,16-17H2,1-3H3
• InChIKey: OPLXILZOIIKSOY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.3292603
• LogD (pH = 7.4): 3.3292618
• Log P: 3.3292618
• 摩尔折射率: 145.3302 cm^3
• 极化性: 51.00433 Å^3
• 极化表面积: 67.67 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: 0
• Log P: 3.69
• LOG S: -4.84
• 极化表面积: 67.67 Å^2
• 可自由旋转的化学键: 7