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

• ChemBase编号: 548934
• 分子式: C16H27N3O3S
• 平均质量: 341.46888
• 单一同位素质量: 341.17731274
• SMILES: c1(C(=O)N2C[C@H](C[C@H](C2)CO)CN(CCOC)C)nc(sc1)C
• Canonical SMILES: COCCN(C[C@H]1C[C@@H](CO)CN(C1)C(=O)c1csc(n1)C)C
• InChI: InChI=1S/C16H27N3O3S/c1-12-17-15(11-23-12)16(21)19-8-13(6-14(9-19)10-20)7-18(2)4-5-22-3/h11,13-14,20H,4-10H2,1-3H3/t13-,14-/m1/s1
• InChIKey: WYOQVGHZHURRSH-ZIAGYGMSSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.4300585
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -3.3995688
• LogD (pH = 7.4): -1.9121218
• Log P: -0.10921489
• 摩尔折射率: 91.7222 cm^3
• 极化性: 35.13074 Å^3
• 极化表面积: 65.9 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: 5
• 质子供体: 1
• Log P: -2.15
• LOG S: -1.16
• 极化表面积: 65.9 Å^2
• 可自由旋转的化学键: 7