dimethyl[(5-{[2-(pyridin-3-yl)morpholin-4-yl]methyl}thiophen-3-yl)methyl]amine

• ChemBase编号: 722200
• 分子式: C17H23N3OS
• 平均质量: 317.44902
• 单一同位素质量: 317.15618337
• SMILES: c1(cc(sc1)CN1CC(c2cnccc2)OCC1)CN(C)C
• Canonical SMILES: CN(Cc1csc(c1)CN1CCOC(C1)c1cccnc1)C
• InChI: InChI=1S/C17H23N3OS/c1-19(2)10-14-8-16(22-13-14)11-20-6-7-21-17(12-20)15-4-3-5-18-9-15/h3-5,8-9,13,17H,6-7,10-12H2,1-2H3
• InChIKey: CPFVSBGYLBANKJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: dimethyl[(5-{[2-(pyridin-3-yl)morpholin-4-yl]methyl}thiophen-3-yl)methyl]amine
• IUPAC传统名: dimethyl[(5-{[2-(pyridin-3-yl)morpholin-4-yl]methyl}thiophen-3-yl)methyl]amine
• 别名: N,N-dimethyl-1-{5-[(2-pyridin-3-ylmorpholin-4-yl)methyl]-3-thienyl}methanamine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -1.8215464
• LogD (pH = 7.4): 1.083852
• Log P: 2.116988
• 摩尔折射率: 91.2337 cm^3
• 极化性: 35.41157 Å^3
• 极化表面积: 28.6 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: 0
• Log P: 1.12
• LOG S: -0.16
• 极化表面积: 28.6 Å^2
• 可自由旋转的化学键: 5