N-{1-[1-(1-benzothiophen-2-ylmethyl)piperidin-4-yl]-2-phenylethyl}-N,1-dimethyl-1H-pyrazole-3-carboxamide

• ChemBase编号: 458806
• 分子式: C28H32N4OS
• 平均质量: 472.64488
• 单一同位素质量: 472.22968266
• SMILES: c1(C(=O)N(C(C2CCN(Cc3sc4c(c3)cccc4)CC2)Cc2ccccc2)C)nn(cc1)C
• Canonical SMILES: Cn1ccc(n1)C(=O)N(C(C1CCN(CC1)Cc1cc2c(s1)cccc2)Cc1ccccc1)C
• InChI: InChI=1S/C28H32N4OS/c1-30-15-14-25(29-30)28(33)31(2)26(18-21-8-4-3-5-9-21)22-12-16-32(17-13-22)20-24-19-23-10-6-7-11-27(23)34-24/h3-11,14-15,19,22,26H,12-13,16-18,20H2,1-2H3
• InChIKey: QLHHCAIIPSFUGQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{1-[1-(1-benzothiophen-2-ylmethyl)piperidin-4-yl]-2-phenylethyl}-N,1-dimethyl-1H-pyrazole-3-carboxamide
• IUPAC传统名: N-{1-[1-(1-benzothiophen-2-ylmethyl)piperidin-4-yl]-2-phenylethyl}-N,1-dimethylpyrazole-3-carboxamide
• 别名: N-{1-[1-(1-benzothien-2-ylmethyl)-4-piperidinyl]-2-phenylethyl}-N,1-dimethyl-1H-pyrazole-3-carboxamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.1160388
• LogD (pH = 7.4): 3.6426363
• Log P: 5.3781943
• 摩尔折射率: 150.5049 cm^3
• 极化性: 54.488483 Å^3
• 极化表面积: 41.37 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 4.6
• LOG S: -5.67
• 极化表面积: 41.37 Å^2
• 可自由旋转的化学键: 7