2-(1-{[4-(pyrrolidin-1-ylmethyl)thiophen-2-yl]methyl}azetidin-3-yl)pyridine

• ChemBase编号: 458522
• 分子式: C18H23N3S
• 平均质量: 313.46032
• 单一同位素质量: 313.16126875
• SMILES: N1(CC(C1)c1ncccc1)Cc1scc(c1)CN1CCCC1
• Canonical SMILES: C1CCN(C1)Cc1csc(c1)CN1CC(C1)c1ccccn1
• InChI: InChI=1S/C18H23N3S/c1-2-6-19-18(5-1)16-11-21(12-16)13-17-9-15(14-22-17)10-20-7-3-4-8-20/h1-2,5-6,9,14,16H,3-4,7-8,10-13H2
• InChIKey: LJNDXDOHAVDDSY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(1-{[4-(pyrrolidin-1-ylmethyl)thiophen-2-yl]methyl}azetidin-3-yl)pyridine
• IUPAC传统名: 2-(1-{[4-(pyrrolidin-1-ylmethyl)thiophen-2-yl]methyl}azetidin-3-yl)pyridine
• 别名: 2-(1-{[4-(1-pyrrolidinylmethyl)-2-thienyl]methyl}-3-azetidinyl)pyridine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -2.2328591
• LogD (pH = 7.4): 1.0282819
• Log P: 2.7807958
• 摩尔折射率: 92.2951 cm^3
• 极化性: 35.76688 Å^3
• 极化表面积: 19.37 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: 1.43
• LOG S: -0.4
• 极化表面积: 19.37 Å^2
• 可自由旋转的化学键: 5