ethyl 1-(5-chloro-2-methoxybenzenesulfonyl)-4-(cyclopropylmethyl)piperidine-4-carboxylate

• ChemBase编号: 680631
• 分子式: C19H26ClNO5S
• 平均质量: 415.93144
• 单一同位素质量: 415.12202162
• SMILES: S(=O)(=O)(c1cc(ccc1OC)Cl)N1CCC(C(=O)OCC)(CC2CC2)CC1
• Canonical SMILES: CCOC(=O)C1(CCN(CC1)S(=O)(=O)c1cc(Cl)ccc1OC)CC1CC1
• InChI: InChI=1S/C19H26ClNO5S/c1-3-26-18(22)19(13-14-4-5-14)8-10-21(11-9-19)27(23,24)17-12-15(20)6-7-16(17)25-2/h6-7,12,14H,3-5,8-11,13H2,1-2H3
• InChIKey: GFHTUKFHMOXVTO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 1-(5-chloro-2-methoxybenzenesulfonyl)-4-(cyclopropylmethyl)piperidine-4-carboxylate
• IUPAC传统名: ethyl 1-(5-chloro-2-methoxybenzenesulfonyl)-4-(cyclopropylmethyl)piperidine-4-carboxylate
• 别名: ethyl 1-[(5-chloro-2-methoxyphenyl)sulfonyl]-4-(cyclopropylmethyl)-4-piperidinecarboxylate

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.3172596
• LogD (pH = 7.4): 3.3172596
• Log P: 3.3172596
• 摩尔折射率: 103.6263 cm^3
• 极化性: 41.476215 Å^3
• 极化表面积: 72.91 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 3.86
• LOG S: -3.93
• 极化表面积: 72.91 Å^2
• 可自由旋转的化学键: 4