N-(2-{[cyclohexyl(methyl)amino]methyl}phenyl)thiomorpholine-4-carboxamide

• ChemBase编号: 829775
• 分子式: C19H29N3OS
• 平均质量: 347.51806
• 单一同位素质量: 347.20313356
• SMILES: C(=O)(Nc1c(CN(C2CCCCC2)C)cccc1)N1CCSCC1
• Canonical SMILES: CN(C1CCCCC1)Cc1ccccc1NC(=O)N1CCSCC1
• InChI: InChI=1S/C19H29N3OS/c1-21(17-8-3-2-4-9-17)15-16-7-5-6-10-18(16)20-19(23)22-11-13-24-14-12-22/h5-7,10,17H,2-4,8-9,11-15H2,1H3,(H,20,23)
• InChIKey: FSANJGXSZUUUDJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2-{[cyclohexyl(methyl)amino]methyl}phenyl)thiomorpholine-4-carboxamide
• IUPAC传统名: N-(2-{[cyclohexyl(methyl)amino]methyl}phenyl)thiomorpholine-4-carboxamide
• 别名: N-(2-{[cyclohexyl(methyl)amino]methyl}phenyl)thiomorpholine-4-carboxamide

理论计算性质

JChem

• Acid pKa: 12.951374
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 0.11301914
• LogD (pH = 7.4): 1.5627978
• Log P: 3.4265888
• 摩尔折射率: 104.3081 cm^3
• 极化性: 39.73113 Å^3
• 极化表面积: 35.58 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: 2
• 质子供体: 1
• Log P: 3.06
• LOG S: -4.35
• 极化表面积: 35.58 Å^2
• 可自由旋转的化学键: 4