2-[(1-acetylpiperidin-4-yl)oxy]-5-chloro-N-(furan-2-ylmethyl)-N-(prop-2-yn-1-yl)benzamide

• ChemBase编号: 378080
• 分子式: C22H23ClN2O4
• 平均质量: 414.88202
• 单一同位素质量: 414.13463491
• SMILES: c1(C(=O)N(Cc2occc2)CC#C)c(OC2CCN(C(=O)C)CC2)ccc(c1)Cl
• Canonical SMILES: C#CCN(C(=O)c1cc(Cl)ccc1OC1CCN(CC1)C(=O)C)Cc1ccco1
• InChI: InChI=1S/C22H23ClN2O4/c1-3-10-25(15-19-5-4-13-28-19)22(27)20-14-17(23)6-7-21(20)29-18-8-11-24(12-9-18)16(2)26/h1,4-7,13-14,18H,8-12,15H2,2H3
• InChIKey: IZBWHDCWSSSMGG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(1-acetylpiperidin-4-yl)oxy]-5-chloro-N-(furan-2-ylmethyl)-N-(prop-2-yn-1-yl)benzamide
• IUPAC传统名: 2-[(1-acetylpiperidin-4-yl)oxy]-5-chloro-N-(furan-2-ylmethyl)-N-(prop-2-yn-1-yl)benzamide
• 别名: 2-[(1-acetyl-4-piperidinyl)oxy]-5-chloro-N-(2-furylmethyl)-N-2-propyn-1-ylbenzamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.9841149
• LogD (pH = 7.4): 1.9841149
• Log P: 1.9841149
• 摩尔折射率: 110.5038 cm^3
• 极化性: 41.84922 Å^3
• 极化表面积: 62.99 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.2
• LOG S: -4.06
• 极化表面积: 62.99 Å^2
• 可自由旋转的化学键: 7