ethyl 1-[(3-chloro-1-benzothiophen-2-yl)methyl]-4-(2-methoxyethyl)piperidine-4-carboxylate

• ChemBase编号: 389711
• 分子式: C20H26ClNO3S
• 平均质量: 395.94334
• 单一同位素质量: 395.13219238
• SMILES: c1(c(c2c(s1)cccc2)Cl)CN1CCC(C(=O)OCC)(CC1)CCOC
• Canonical SMILES: COCCC1(CCN(CC1)Cc1sc2c(c1Cl)cccc2)C(=O)OCC
• InChI: InChI=1S/C20H26ClNO3S/c1-3-25-19(23)20(10-13-24-2)8-11-22(12-9-20)14-17-18(21)15-6-4-5-7-16(15)26-17/h4-7H,3,8-14H2,1-2H3
• InChIKey: IBOOPLKAMZIOAY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 1-[(3-chloro-1-benzothiophen-2-yl)methyl]-4-(2-methoxyethyl)piperidine-4-carboxylate
• IUPAC传统名: ethyl 1-[(3-chloro-1-benzothiophen-2-yl)methyl]-4-(2-methoxyethyl)piperidine-4-carboxylate
• 别名: ethyl 1-[(3-chloro-1-benzothien-2-yl)methyl]-4-(2-methoxyethyl)-4-piperidinecarboxylate

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.9189316
• LogD (pH = 7.4): 3.672491
• Log P: 4.309995
• 摩尔折射率: 106.2112 cm^3
• 极化性: 42.736324 Å^3
• 极化表面积: 38.77 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 4.63
• LOG S: -3.59
• 极化表面积: 38.77 Å^2
• 可自由旋转的化学键: 5