N-[2-(morpholin-4-yl)ethyl]-4-(4-{4H,5H,6H,7H-thieno[3,2-c]pyridin-5-yl}piperidin-1-yl)benzamide

• ChemBase编号: 595727
• 分子式: C25H34N4O2S
• 平均质量: 454.62806
• 单一同位素质量: 454.24024735
• SMILES: c12c(scc2)CCN(C1)C1CCN(c2ccc(C(=O)NCCN3CCOCC3)cc2)CC1
• Canonical SMILES: O=C(c1ccc(cc1)N1CCC(CC1)N1CCc2c(C1)ccs2)NCCN1CCOCC1
• InChI: InChI=1S/C25H34N4O2S/c30-25(26-9-13-27-14-16-31-17-15-27)20-1-3-22(4-2-20)28-10-5-23(6-11-28)29-12-7-24-21(19-29)8-18-32-24/h1-4,8,18,23H,5-7,9-17,19H2,(H,26,30)
• InChIKey: GHXHIKNBVCRDGY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(morpholin-4-yl)ethyl]-4-(4-{4H,5H,6H,7H-thieno[3,2-c]pyridin-5-yl}piperidin-1-yl)benzamide
• IUPAC传统名: N-[2-(morpholin-4-yl)ethyl]-4-(4-{4H,6H,7H-thieno[3,2-c]pyridin-5-yl}piperidin-1-yl)benzamide
• 别名: 4-[4-(6,7-dihydrothieno[3,2-c]pyridin-5(4H)-yl)-1-piperidinyl]-N-[2-(4-morpholinyl)ethyl]benzamide

理论计算性质

JChem

• Acid pKa: 15.68993
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.1328267
• LogD (pH = 7.4): 1.2037622
• Log P: 2.6597993
• 摩尔折射率: 131.9289 cm^3
• 极化性: 49.801216 Å^3
• 极化表面积: 48.05 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: 1
• Log P: 3.08
• LOG S: -4.16
• 极化表面积: 48.05 Å^2
• 可自由旋转的化学键: 6