[2-methyl-2-(morpholin-4-ylmethyl)propyl](pyridin-3-ylmethyl)(thiophen-3-ylmethyl)amine

• ChemBase编号: 338472
• 分子式: C20H29N3OS
• 平均质量: 359.52876
• 单一同位素质量: 359.20313356
• SMILES: c1(cscc1)CN(CC(CN1CCOCC1)(C)C)Cc1cnccc1
• Canonical SMILES: CC(CN1CCOCC1)(CN(Cc1cscc1)Cc1cccnc1)C
• InChI: InChI=1S/C20H29N3OS/c1-20(2,16-22-7-9-24-10-8-22)17-23(14-19-5-11-25-15-19)13-18-4-3-6-21-12-18/h3-6,11-12,15H,7-10,13-14,16-17H2,1-2H3
• InChIKey: XCLPPJKQDOBXFR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [2-methyl-2-(morpholin-4-ylmethyl)propyl](pyridin-3-ylmethyl)(thiophen-3-ylmethyl)amine
• IUPAC传统名: [2-methyl-2-(morpholin-4-ylmethyl)propyl](pyridin-3-ylmethyl)(thiophen-3-ylmethyl)amine
• 别名: (2,2-dimethyl-3-morpholin-4-ylpropyl)(pyridin-3-ylmethyl)(3-thienylmethyl)amine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.4347514
• LogD (pH = 7.4): 1.8170888
• Log P: 3.0336642
• 摩尔折射率: 104.8805 cm^3
• 极化性: 40.94371 Å^3
• 极化表面积: 28.6 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 3.29
• LOG S: -2.32
• 极化表面积: 28.6 Å^2
• 可自由旋转的化学键: 8