3-{[(1-benzothiophen-2-ylmethyl)(methyl)amino]methyl}-3-hydroxy-1-(2-methoxyethyl)piperidin-2-one

• ChemBase编号: 321122
• 分子式: C19H26N2O3S
• 平均质量: 362.48634
• 单一同位素质量: 362.1664137
• SMILES: C1(C(=O)N(CCC1)CCOC)(CN(Cc1sc2c(c1)cccc2)C)O
• Canonical SMILES: COCCN1CCCC(C1=O)(O)CN(Cc1cc2c(s1)cccc2)C
• InChI: InChI=1S/C19H26N2O3S/c1-20(13-16-12-15-6-3-4-7-17(15)25-16)14-19(23)8-5-9-21(18(19)22)10-11-24-2/h3-4,6-7,12,23H,5,8-11,13-14H2,1-2H3
• InChIKey: JZJSRGHAPOBCFX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{[(1-benzothiophen-2-ylmethyl)(methyl)amino]methyl}-3-hydroxy-1-(2-methoxyethyl)piperidin-2-one
• IUPAC传统名: 3-{[(1-benzothiophen-2-ylmethyl)(methyl)amino]methyl}-3-hydroxy-1-(2-methoxyethyl)piperidin-2-one
• 别名: 3-{[(1-benzothien-2-ylmethyl)(methyl)amino]methyl}-3-hydroxy-1-(2-methoxyethyl)piperidin-2-one

理论计算性质

JChem

• Acid pKa: 12.445266
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.2437472
• LogD (pH = 7.4): 0.30732182
• Log P: 1.9981338
• 摩尔折射率: 100.0119 cm^3
• 极化性: 40.063496 Å^3
• 极化表面积: 53.01 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: 4
• 质子供体: 1
• Log P: 3.26
• LOG S: -4.63
• 极化表面积: 53.01 Å^2
• 可自由旋转的化学键: 7