[(3S,5R)-1-(2-methyl-1H-1,3-benzodiazole-5-carbonyl)-5-(morpholin-4-ylmethyl)piperidin-3-yl]methanol

• ChemBase编号: 828448
• 分子式: C20H28N4O3
• 平均质量: 372.46132
• 单一同位素质量: 372.21614078
• SMILES: N1(C(=O)c2cc3nc([nH]c3cc2)C)C[C@@H](CN2CCOCC2)C[C@@H](C1)CO
• Canonical SMILES: OC[C@H]1C[C@H](CN2CCOCC2)CN(C1)C(=O)c1ccc2c(c1)nc([nH]2)C
• InChI: InChI=1S/C20H28N4O3/c1-14-21-18-3-2-17(9-19(18)22-14)20(26)24-11-15(8-16(12-24)13-25)10-23-4-6-27-7-5-23/h2-3,9,15-16,25H,4-8,10-13H2,1H3,(H,21,22)/t15-,16+/m1/s1
• InChIKey: HLBHPUXXTZKECD-CVEARBPZSA-N

名称和登记号

名称

• IUPAC标准名: [(3S,5R)-1-(2-methyl-1H-1,3-benzodiazole-5-carbonyl)-5-(morpholin-4-ylmethyl)piperidin-3-yl]methanol
• IUPAC传统名: [(3S,5R)-1-(2-methyl-1H-1,3-benzodiazole-5-carbonyl)-5-(morpholin-4-ylmethyl)piperidin-3-yl]methanol
• 别名: [(3S*,5R*)-1-[(2-methyl-1H-benzimidazol-5-yl)carbonyl]-5-(morpholin-4-ylmethyl)piperidin-3-yl]methanol

理论计算性质

JChem

• Acid pKa: 12.203576
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -2.0571928
• LogD (pH = 7.4): -0.27341875
• Log P: -0.039124757
• 摩尔折射率: 103.8273 cm^3
• 极化性: 40.87816 Å^3
• 极化表面积: 81.69 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: -1.25
• LOG S: -3.28
• 极化表面积: 81.69 Å^2
• 可自由旋转的化学键: 4