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

• ChemBase编号: 795440
• 分子式: C15H26N4O3S
• 平均质量: 342.45694
• 单一同位素质量: 342.17256171
• SMILES: c1(C(=O)N2C[C@H](C[C@H](C2)CO)CN(CCOC)C)c(nns1)C
• Canonical SMILES: COCCN(C[C@H]1C[C@@H](CO)CN(C1)C(=O)c1snnc1C)C
• InChI: InChI=1S/C15H26N4O3S/c1-11-14(23-17-16-11)15(21)19-8-12(6-13(9-19)10-20)7-18(2)4-5-22-3/h12-13,20H,4-10H2,1-3H3/t12-,13-/m1/s1
• InChIKey: SKJFSFBVLGTVEE-CHWSQXEVSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.430059
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -3.7147267
• LogD (pH = 7.4): -2.2272825
• Log P: -0.4243755
• 摩尔折射率: 91.1187 cm^3
• 极化性: 34.32522 Å^3
• 极化表面积: 78.79 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: 6
• 质子供体: 1
• Log P: -2.0
• LOG S: -1.3
• 极化表面积: 78.79 Å^2
• 可自由旋转的化学键: 7