[(3S,5R)-1-(4,5-dimethylthiophene-2-carbonyl)-5-{[(2-methoxyethyl)(methyl)amino]methyl}piperidin-3-yl]methanol

• ChemBase编号: 524834
• 分子式: C18H30N2O3S
• 平均质量: 354.5074
• 单一同位素质量: 354.19771383
• SMILES: c1(C(=O)N2C[C@H](C[C@@H](C2)CO)CN(CCOC)C)sc(c(c1)C)C
• Canonical SMILES: COCCN(C[C@H]1C[C@H](CO)CN(C1)C(=O)c1sc(c(c1)C)C)C
• InChI: InChI=1S/C18H30N2O3S/c1-13-7-17(24-14(13)2)18(22)20-10-15(8-16(11-20)12-21)9-19(3)5-6-23-4/h7,15-16,21H,5-6,8-12H2,1-4H3/t15-,16+/m1/s1
• InChIKey: NGGJPYKAYXJHGL-CVEARBPZSA-N

名称和登记号

名称

• IUPAC标准名: [(3S,5R)-1-(4,5-dimethylthiophene-2-carbonyl)-5-{[(2-methoxyethyl)(methyl)amino]methyl}piperidin-3-yl]methanol
• IUPAC传统名: [(3S,5R)-1-(4,5-dimethylthiophene-2-carbonyl)-5-{[(2-methoxyethyl)(methyl)amino]methyl}piperidin-3-yl]methanol
• 别名: ((3S*,5R*)-1-[(4,5-dimethyl-2-thienyl)carbonyl]-5-{[(2-methoxyethyl)(methyl)amino]methyl}-3-piperidinyl)methanol

理论计算性质

JChem

• Acid pKa: 15.430059
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.4951102
• LogD (pH = 7.4): -0.0076661287
• Log P: 1.7952409
• 摩尔折射率: 99.4325 cm^3
• 极化性: 37.73608 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: 0.2
• LOG S: -3.27
• 极化表面积: 53.01 Å^2
• 可自由旋转的化学键: 7