3,3-dimethyl-1-({3-[(methylsulfanyl)methyl]-1,2,4-oxadiazol-5-yl}methyl)-4-(morpholin-4-ylmethyl)piperidin-4-ol

• ChemBase编号: 535290
• 分子式: C17H30N4O3S
• 平均质量: 370.5101
• 单一同位素质量: 370.20386184
• SMILES: n1c(onc1CSC)CN1CC(C(CN2CCOCC2)(CC1)O)(C)C
• Canonical SMILES: CSCc1noc(n1)CN1CCC(C(C1)(C)C)(O)CN1CCOCC1
• InChI: InChI=1S/C17H30N4O3S/c1-16(2)12-21(10-15-18-14(11-25-3)19-24-15)5-4-17(16,22)13-20-6-8-23-9-7-20/h22H,4-13H2,1-3H3
• InChIKey: PZUKECLGNCRPOV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3,3-dimethyl-1-({3-[(methylsulfanyl)methyl]-1,2,4-oxadiazol-5-yl}methyl)-4-(morpholin-4-ylmethyl)piperidin-4-ol
• IUPAC传统名: 3,3-dimethyl-1-({3-[(methylsulfanyl)methyl]-1,2,4-oxadiazol-5-yl}methyl)-4-(morpholin-4-ylmethyl)piperidin-4-ol
• 别名: 3,3-dimethyl-1-({3-[(methylthio)methyl]-1,2,4-oxadiazol-5-yl}methyl)-4-(morpholin-4-ylmethyl)piperidin-4-ol

理论计算性质

JChem

• Acid pKa: 13.929794
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -2.4175124
• LogD (pH = 7.4): 0.06947109
• Log P: 0.8268092
• 摩尔折射率: 101.1152 cm^3
• 极化性: 39.057636 Å^3
• 极化表面积: 74.86 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 1
• Log P: 0.88
• LOG S: -1.65
• 极化表面积: 74.86 Å^2
• 可自由旋转的化学键: 6