4-{[1-(2-methoxy-4-methylbenzenesulfonyl)piperidin-2-yl]methyl}morpholine

• ChemBase编号: 358216
• 分子式: C18H28N2O4S
• 平均质量: 368.49092
• 单一同位素质量: 368.17697839
• SMILES: S(=O)(=O)(N1C(CN2CCOCC2)CCCC1)c1c(cc(cc1)C)OC
• Canonical SMILES: COc1cc(C)ccc1S(=O)(=O)N1CCCCC1CN1CCOCC1
• InChI: InChI=1S/C18H28N2O4S/c1-15-6-7-18(17(13-15)23-2)25(21,22)20-8-4-3-5-16(20)14-19-9-11-24-12-10-19/h6-7,13,16H,3-5,8-12,14H2,1-2H3
• InChIKey: USRPAXXBLJPLAE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{[1-(2-methoxy-4-methylbenzenesulfonyl)piperidin-2-yl]methyl}morpholine
• IUPAC传统名: 4-{[1-(2-methoxy-4-methylbenzenesulfonyl)piperidin-2-yl]methyl}morpholine
• 别名: 4-({1-[(2-methoxy-4-methylphenyl)sulfonyl]-2-piperidinyl}methyl)morpholine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.5136809
• LogD (pH = 7.4): 2.0776353
• Log P: 2.0926561
• 摩尔折射率: 98.4195 cm^3
• 极化性: 39.080482 Å^3
• 极化表面积: 59.08 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: 5
• 质子供体: 0
• Log P: 2.21
• LOG S: -2.77
• 极化表面积: 59.08 Å^2
• 可自由旋转的化学键: 4