N-{1-[1-(2,1,3-benzothiadiazol-5-ylmethyl)piperidin-4-yl]-2-phenylethyl}-N-cyclopropylfuran-2-carboxamide

• ChemBase编号: 404666
• 分子式: C28H30N4O2S
• 平均质量: 486.6284
• 单一同位素质量: 486.20894722
• SMILES: N(C(=O)c1occc1)(C(C1CCN(Cc2cc3c(nsn3)cc2)CC1)Cc1ccccc1)C1CC1
• Canonical SMILES: O=C(N(C(C1CCN(CC1)Cc1ccc2c(c1)nsn2)Cc1ccccc1)C1CC1)c1ccco1
• InChI: InChI=1S/C28H30N4O2S/c33-28(27-7-4-16-34-27)32(23-9-10-23)26(18-20-5-2-1-3-6-20)22-12-14-31(15-13-22)19-21-8-11-24-25(17-21)30-35-29-24/h1-8,11,16-17,22-23,26H,9-10,12-15,18-19H2
• InChIKey: AICMIHVVVOAEHT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{1-[1-(2,1,3-benzothiadiazol-5-ylmethyl)piperidin-4-yl]-2-phenylethyl}-N-cyclopropylfuran-2-carboxamide
• IUPAC传统名: N-{1-[1-(2,1,3-benzothiadiazol-5-ylmethyl)piperidin-4-yl]-2-phenylethyl}-N-cyclopropylfuran-2-carboxamide
• 别名: N-{1-[1-(2,1,3-benzothiadiazol-5-ylmethyl)-4-piperidinyl]-2-phenylethyl}-N-cyclopropyl-2-furamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.8313215
• LogD (pH = 7.4): 4.5853806
• Log P: 5.22546
• 摩尔折射率: 138.9338 cm^3
• 极化性: 54.007854 Å^3
• 极化表面积: 62.47 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 4.31
• LOG S: -4.04
• 极化表面积: 62.47 Å^2
• 可自由旋转的化学键: 8