1-{4-[(3S,5R)-3-(hydroxymethyl)-5-{[(2-methoxyethyl)(methyl)amino]methyl}piperidine-1-carbonyl]thiophen-2-yl}ethan-1-one

• ChemBase编号: 554765
• 分子式: C18H28N2O4S
• 平均质量: 368.49092
• 单一同位素质量: 368.17697839
• SMILES: c1(C(=O)N2C[C@H](C[C@@H](C2)CO)CN(CCOC)C)cc(sc1)C(=O)C
• Canonical SMILES: COCCN(C[C@H]1C[C@H](CO)CN(C1)C(=O)c1csc(c1)C(=O)C)C
• InChI: InChI=1S/C18H28N2O4S/c1-13(22)17-7-16(12-25-17)18(23)20-9-14(6-15(10-20)11-21)8-19(2)4-5-24-3/h7,12,14-15,21H,4-6,8-11H2,1-3H3/t14-,15+/m1/s1
• InChIKey: BAEGBDQDAMVWDY-CABCVRRESA-N

名称和登记号

名称

• IUPAC标准名: 1-{4-[(3S,5R)-3-(hydroxymethyl)-5-{[(2-methoxyethyl)(methyl)amino]methyl}piperidine-1-carbonyl]thiophen-2-yl}ethan-1-one
• IUPAC传统名: 1-{4-[(3S,5R)-3-(hydroxymethyl)-5-{[(2-methoxyethyl)(methyl)amino]methyl}piperidine-1-carbonyl]thiophen-2-yl}ethanone
• 别名: 1-{4-[((3S*,5R*)-3-(hydroxymethyl)-5-{[(2-methoxyethyl)(methyl)amino]methyl}piperidin-1-yl)carbonyl]-2-thienyl}ethanone

理论计算性质

JChem

• Acid pKa: 14.678779
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -2.6914709
• LogD (pH = 7.4): -0.94229835
• Log P: 0.19360617
• 摩尔折射率: 99.7378 cm^3
• 极化性: 37.99418 Å^3
• 极化表面积: 70.08 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: 5
• 质子供体: 1
• Log P: -1.29
• LOG S: -3.1
• 极化表面积: 70.08 Å^2
• 可自由旋转的化学键: 8