4-{[5-(pyrrolidin-1-ylmethyl)thiophen-2-yl]methyl}morpholine-2-carboxamide

• ChemBase编号: 365291
• 分子式: C15H23N3O2S
• 平均质量: 309.42702
• 单一同位素质量: 309.15109799
• SMILES: C1(C(=O)N)CN(Cc2sc(cc2)CN2CCCC2)CCO1
• Canonical SMILES: NC(=O)C1OCCN(C1)Cc1ccc(s1)CN1CCCC1
• InChI: InChI=1S/C15H23N3O2S/c16-15(19)14-11-18(7-8-20-14)10-13-4-3-12(21-13)9-17-5-1-2-6-17/h3-4,14H,1-2,5-11H2,(H2,16,19)
• InChIKey: SYLFAKBZNWLKCC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{[5-(pyrrolidin-1-ylmethyl)thiophen-2-yl]methyl}morpholine-2-carboxamide
• IUPAC传统名: 4-{[5-(pyrrolidin-1-ylmethyl)thiophen-2-yl]methyl}morpholine-2-carboxamide
• 别名: 4-{[5-(pyrrolidin-1-ylmethyl)-2-thienyl]methyl}morpholine-2-carboxamide

理论计算性质

JChem

• Acid pKa: 15.441909
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -3.0760858
• LogD (pH = 7.4): -0.69808465
• Log P: 0.9716541
• 摩尔折射率: 84.085 cm^3
• 极化性: 32.746407 Å^3
• 极化表面积: 58.8 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: -0.36
• LOG S: -2.46
• 极化表面积: 58.8 Å^2
• 可自由旋转的化学键: 5