(4-{[4-(pyrrolidin-1-ylmethyl)thiophen-2-yl]methyl}morpholin-2-yl)methanamine

• ChemBase编号: 492585
• 分子式: C15H25N3OS
• 平均质量: 295.4435
• 单一同位素质量: 295.17183344
• SMILES: c1(cc(sc1)CN1CC(OCC1)CN)CN1CCCC1
• Canonical SMILES: NCC1OCCN(C1)Cc1scc(c1)CN1CCCC1
• InChI: InChI=1S/C15H25N3OS/c16-8-14-10-18(5-6-19-14)11-15-7-13(12-20-15)9-17-3-1-2-4-17/h7,12,14H,1-6,8-11,16H2
• InChIKey: NUXKHPHMYUVCNY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -5.1717362
• LogD (pH = 7.4): -2.2056751
• Log P: 1.219001
• 摩尔折射率: 84.2688 cm^3
• 极化性: 33.04367 Å^3
• 极化表面积: 41.73 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: 4
• 质子供体: 1
• Log P: 1.39
• LOG S: -1.54
• 极化表面积: 41.73 Å^2
• 可自由旋转的化学键: 5