2-phenyl-4-{[4-(pyrrolidin-1-ylmethyl)thiophen-2-yl]methyl}morpholine

• ChemBase编号: 736835
• 分子式: C20H26N2OS
• 平均质量: 342.49824
• 单一同位素质量: 342.17658446
• SMILES: c1(cc(sc1)CN1CC(OCC1)c1ccccc1)CN1CCCC1
• Canonical SMILES: c1ccc(cc1)C1OCCN(C1)Cc1scc(c1)CN1CCCC1
• InChI: InChI=1S/C20H26N2OS/c1-2-6-18(7-3-1)20-15-22(10-11-23-20)14-19-12-17(16-24-19)13-21-8-4-5-9-21/h1-3,6-7,12,16,20H,4-5,8-11,13-15H2
• InChIKey: RJYOPNWYXOGEJW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-phenyl-4-{[4-(pyrrolidin-1-ylmethyl)thiophen-2-yl]methyl}morpholine
• IUPAC传统名: 2-phenyl-4-{[4-(pyrrolidin-1-ylmethyl)thiophen-2-yl]methyl}morpholine
• 别名: 2-phenyl-4-{[4-(pyrrolidin-1-ylmethyl)-2-thienyl]methyl}morpholine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -0.68475246
• LogD (pH = 7.4): 2.2192612
• Log P: 3.740458
• 摩尔折射率: 100.9316 cm^3
• 极化性: 39.27516 Å^3
• 极化表面积: 15.71 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.82
• LOG S: -3.1
• 极化表面积: 15.71 Å^2
• 可自由旋转的化学键: 5