1-(2-hydroxyethyl)-N-(4,5,6,7-tetrahydro-1-benzothiophen-3-ylmethyl)piperidine-3-carboxamide

• ChemBase编号: 634704
• 分子式: C17H26N2O2S
• 平均质量: 322.46554
• 单一同位素质量: 322.17149908
• SMILES: c1(c2c(sc1)CCCC2)CNC(=O)C1CN(CCC1)CCO
• Canonical SMILES: OCCN1CCCC(C1)C(=O)NCc1csc2c1CCCC2
• InChI: InChI=1S/C17H26N2O2S/c20-9-8-19-7-3-4-13(11-19)17(21)18-10-14-12-22-16-6-2-1-5-15(14)16/h12-13,20H,1-11H2,(H,18,21)
• InChIKey: JFIABKKDDVYNKP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2-hydroxyethyl)-N-(4,5,6,7-tetrahydro-1-benzothiophen-3-ylmethyl)piperidine-3-carboxamide
• IUPAC传统名: 1-(2-hydroxyethyl)-N-(4,5,6,7-tetrahydro-1-benzothiophen-3-ylmethyl)piperidine-3-carboxamide
• 别名: 1-(2-hydroxyethyl)-N-(4,5,6,7-tetrahydro-1-benzothien-3-ylmethyl)piperidine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 15.358067
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -0.95961636
• LogD (pH = 7.4): 0.6391774
• Log P: 2.2354276
• 摩尔折射率: 90.3659 cm^3
• 极化性: 34.65747 Å^3
• 极化表面积: 52.57 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 2.48
• LOG S: -3.67
• 极化表面积: 52.57 Å^2
• 可自由旋转的化学键: 5