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

• ChemBase编号: 857701
• 分子式: C18H30N4O3
• 平均质量: 350.4558
• 单一同位素质量: 350.23179084
• SMILES: N1(C(=O)CCn2c(ncc2)C)C[C@@H](CN2CCOCC2)C[C@@H](C1)CO
• Canonical SMILES: OC[C@H]1C[C@H](CN2CCOCC2)CN(C1)C(=O)CCn1ccnc1C
• InChI: InChI=1S/C18H30N4O3/c1-15-19-3-5-21(15)4-2-18(24)22-12-16(10-17(13-22)14-23)11-20-6-8-25-9-7-20/h3,5,16-17,23H,2,4,6-14H2,1H3/t16-,17+/m1/s1
• InChIKey: LZKWYWJGOYWGHS-SJORKVTESA-N

名称和登记号

名称

• IUPAC标准名: 1-[(3S,5R)-3-(hydroxymethyl)-5-(morpholin-4-ylmethyl)piperidin-1-yl]-3-(2-methyl-1H-imidazol-1-yl)propan-1-one
• IUPAC传统名: 1-[(3S,5R)-3-(hydroxymethyl)-5-(morpholin-4-ylmethyl)piperidin-1-yl]-3-(2-methylimidazol-1-yl)propan-1-one
• 别名: [(3S*,5R*)-1-[3-(2-methyl-1H-imidazol-1-yl)propanoyl]-5-(4-morpholinylmethyl)-3-piperidinyl]methanol

理论计算性质

JChem

• Acid pKa: 15.430076
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -3.9505966
• LogD (pH = 7.4): -1.6499251
• Log P: -1.1627637
• 摩尔折射率: 96.2961 cm^3
• 极化性: 37.301556 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: -1.35
• LOG S: -1.91
• 极化表面积: 70.83 Å^2
• 可自由旋转的化学键: 6