2-(2-ethyl-1H-imidazol-1-yl)-1-[(3S,5R)-3-(hydroxymethyl)-5-(morpholin-4-ylmethyl)piperidin-1-yl]ethan-1-one

• ChemBase编号: 846842
• 分子式: C18H30N4O3
• 平均质量: 350.4558
• 单一同位素质量: 350.23179084
• SMILES: N1(C(=O)Cn2c(ncc2)CC)C[C@@H](CN2CCOCC2)C[C@@H](C1)CO
• Canonical SMILES: OC[C@H]1C[C@H](CN2CCOCC2)CN(C1)C(=O)Cn1ccnc1CC
• InChI: InChI=1S/C18H30N4O3/c1-2-17-19-3-4-21(17)13-18(24)22-11-15(9-16(12-22)14-23)10-20-5-7-25-8-6-20/h3-4,15-16,23H,2,5-14H2,1H3/t15-,16+/m1/s1
• InChIKey: SLUFQUZIDFVIMB-CVEARBPZSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2-ethyl-1H-imidazol-1-yl)-1-[(3S,5R)-3-(hydroxymethyl)-5-(morpholin-4-ylmethyl)piperidin-1-yl]ethan-1-one
• IUPAC传统名: 2-(2-ethylimidazol-1-yl)-1-[(3S,5R)-3-(hydroxymethyl)-5-(morpholin-4-ylmethyl)piperidin-1-yl]ethanone
• 别名: [(3S*,5R*)-1-[(2-ethyl-1H-imidazol-1-yl)acetyl]-5-(4-morpholinylmethyl)-3-piperidinyl]methanol

理论计算性质

JChem

• Acid pKa: 15.430075
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -3.4570494
• LogD (pH = 7.4): -1.1179465
• Log P: -0.6992406
• 摩尔折射率: 96.2236 cm^3
• 极化性: 37.300552 Å^3
• 极化表面积: 70.83 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: -0.99
• LOG S: -2.22
• 极化表面积: 70.83 Å^2
• 可自由旋转的化学键: 6