1-(4-{[(3-chloro-1-benzothiophen-2-yl)methyl](methyl)amino}piperidin-1-yl)ethan-1-one

• ChemBase编号: 318269
• 分子式: C17H21ClN2OS
• 平均质量: 336.87944
• 单一同位素质量: 336.10631198
• SMILES: c1(c(c2c(s1)cccc2)Cl)CN(C1CCN(C(=O)C)CC1)C
• Canonical SMILES: CN(C1CCN(CC1)C(=O)C)Cc1sc2c(c1Cl)cccc2
• InChI: InChI=1S/C17H21ClN2OS/c1-12(21)20-9-7-13(8-10-20)19(2)11-16-17(18)14-5-3-4-6-15(14)22-16/h3-6,13H,7-11H2,1-2H3
• InChIKey: DSCGVKFSFDKBAJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(4-{[(3-chloro-1-benzothiophen-2-yl)methyl](methyl)amino}piperidin-1-yl)ethan-1-one
• IUPAC传统名: 1-(4-{[(3-chloro-1-benzothiophen-2-yl)methyl](methyl)amino}piperidin-1-yl)ethanone
• 别名: 1-acetyl-N-[(3-chloro-1-benzothien-2-yl)methyl]-N-methylpiperidin-4-amine

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): -0.12818497
• LogD (pH = 7.4): 1.6154038
• Log P: 2.7808518
• 摩尔折射率: 92.252 cm^3
• 极化性: 36.9602 Å^3
• 极化表面积: 23.55 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 0
• Log P: 2.42
• LOG S: -3.72
• 极化表面积: 23.55 Å^2
• 可自由旋转的化学键: 3