N-{[1-(morpholin-4-yl)cyclohexyl]methyl}thian-4-amine

• ChemBase编号: 556844
• 分子式: C16H30N2OS
• 平均质量: 298.4872
• 单一同位素质量: 298.20788459
• SMILES: N1(C2(CNC3CCSCC3)CCCCC2)CCOCC1
• Canonical SMILES: C1CCC(CC1)(CNC1CCSCC1)N1CCOCC1
• InChI: InChI=1S/C16H30N2OS/c1-2-6-16(7-3-1,18-8-10-19-11-9-18)14-17-15-4-12-20-13-5-15/h15,17H,1-14H2
• InChIKey: BELCQTSKXAQJDM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[1-(morpholin-4-yl)cyclohexyl]methyl}thian-4-amine
• IUPAC传统名: N-{[1-(morpholin-4-yl)cyclohexyl]methyl}thian-4-amine
• 别名: N-[(1-morpholin-4-ylcyclohexyl)methyl]tetrahydro-2H-thiopyran-4-amine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -1.473088
• LogD (pH = 7.4): -0.7148646
• Log P: 2.182965
• 摩尔折射率: 87.1439 cm^3
• 极化性: 34.82418 Å^3
• 极化表面积: 24.5 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.57
• LOG S: -2.56
• 极化表面积: 24.5 Å^2
• 可自由旋转的化学键: 4