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

• ChemBase编号: 763860
• 分子式: C20H27N3O2S
• 平均质量: 373.51228
• 单一同位素质量: 373.18239812
• SMILES: c1(c(CN(Cc2cscc2)CC2OCCC2)cccn1)N1CCOCC1
• Canonical SMILES: O1CCN(CC1)c1ncccc1CN(Cc1cscc1)CC1CCCO1
• InChI: InChI=1S/C20H27N3O2S/c1-3-18(20(21-6-1)23-7-10-24-11-8-23)14-22(13-17-5-12-26-16-17)15-19-4-2-9-25-19/h1,3,5-6,12,16,19H,2,4,7-11,13-15H2
• InChIKey: RVBWHBZLILZLQJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {[2-(morpholin-4-yl)pyridin-3-yl]methyl}(oxolan-2-ylmethyl)(thiophen-3-ylmethyl)amine
• IUPAC传统名: {[2-(morpholin-4-yl)pyridin-3-yl]methyl}(oxolan-2-ylmethyl)(thiophen-3-ylmethyl)amine
• 别名: 1-(2-morpholin-4-ylpyridin-3-yl)-N-(tetrahydrofuran-2-ylmethyl)-N-(3-thienylmethyl)methanamine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.15794
• LogD (pH = 7.4): 2.7873552
• Log P: 3.1044753
• 摩尔折射率: 106.2335 cm^3
• 极化性: 40.519306 Å^3
• 极化表面积: 37.83 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.9
• LOG S: -3.39
• 极化表面积: 37.83 Å^2
• 可自由旋转的化学键: 7