2-(4-{[5-(piperidin-1-ylmethyl)thiophen-2-yl]methyl}morpholin-3-yl)acetic acid

• ChemBase编号: 566633
• 分子式: C17H26N2O3S
• 平均质量: 338.46494
• 单一同位素质量: 338.1664137
• SMILES: N1(C(CC(=O)O)COCC1)Cc1sc(cc1)CN1CCCCC1
• Canonical SMILES: OC(=O)CC1COCCN1Cc1ccc(s1)CN1CCCCC1
• InChI: InChI=1S/C17H26N2O3S/c20-17(21)10-14-13-22-9-8-19(14)12-16-5-4-15(23-16)11-18-6-2-1-3-7-18/h4-5,14H,1-3,6-13H2,(H,20,21)
• InChIKey: SYISDRPURITDRP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(4-{[5-(piperidin-1-ylmethyl)thiophen-2-yl]methyl}morpholin-3-yl)acetic acid
• IUPAC传统名: (4-{[5-(piperidin-1-ylmethyl)thiophen-2-yl]methyl}morpholin-3-yl)acetic acid
• 别名: (4-{[5-(piperidin-1-ylmethyl)-2-thienyl]methyl}morpholin-3-yl)acetic acid

理论计算性质

JChem

• 质子供体: 1
• LogD (pH = 5.5): -1.676928
• LogD (pH = 7.4): -0.51091164
• Log P: -0.47924536
• 摩尔折射率: 91.4881 cm^3
• 极化性: 35.737328 Å^3
• 极化表面积: 53.01 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true
• Acid pKa: 3.7033358
• 质子受体: 5

Provided by Chembridge

• 质子供体: 1
• Log P: 1.14
• LOG S: -4.71
• 极化表面积: 53.01 Å^2
• 可自由旋转的化学键: 6
• 质子受体: 5