(3S)-3-ethyl-4-[(4-methoxypiperidin-1-yl)sulfonyl]morpholine

• ChemBase编号: 571283
• 分子式: C12H24N2O4S
• 平均质量: 292.39496
• 单一同位素质量: 292.14567826
• SMILES: S(=O)(=O)(N1[C@H](COCC1)CC)N1CCC(CC1)OC
• Canonical SMILES: CC[C@H]1COCCN1S(=O)(=O)N1CCC(CC1)OC
• InChI: InChI=1S/C12H24N2O4S/c1-3-11-10-18-9-8-14(11)19(15,16)13-6-4-12(17-2)5-7-13/h11-12H,3-10H2,1-2H3/t11-/m0/s1
• InChIKey: BPIPJXFTAKXKCZ-NSHDSACASA-N

名称和登记号

名称

• IUPAC标准名: (3S)-3-ethyl-4-[(4-methoxypiperidin-1-yl)sulfonyl]morpholine
• IUPAC传统名: (3S)-3-ethyl-4-(4-methoxypiperidin-1-ylsulfonyl)morpholine
• 别名: (3S)-3-ethyl-4-[(4-methoxypiperidin-1-yl)sulfonyl]morpholine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -0.41481736
• LogD (pH = 7.4): -0.4148166
• Log P: -0.4148166
• 摩尔折射率: 72.9212 cm^3
• 极化性: 29.664845 Å^3
• 极化表面积: 59.08 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: -1.0
• LOG S: -1.79
• 极化表面积: 59.08 Å^2
• 可自由旋转的化学键: 2