(3S,4R)-1-[5-(1H-imidazol-1-ylmethyl)furan-2-carbonyl]-4-methyl-3-(2-methylpropyl)piperidin-4-ol

• ChemBase编号: 452976
• 分子式: C19H27N3O3
• 平均质量: 345.43598
• 单一同位素质量: 345.20524174
• SMILES: N1(C(=O)c2oc(cc2)Cn2cncc2)C[C@@H]([C@@](CC1)(O)C)CC(C)C
• Canonical SMILES: CC(C[C@H]1CN(CC[C@@]1(C)O)C(=O)c1ccc(o1)Cn1cncc1)C
• InChI: InChI=1S/C19H27N3O3/c1-14(2)10-15-11-22(8-6-19(15,3)24)18(23)17-5-4-16(25-17)12-21-9-7-20-13-21/h4-5,7,9,13-15,24H,6,8,10-12H2,1-3H3/t15-,19+/m0/s1
• InChIKey: NTZGZSIDYZKNDJ-HNAYVOBHSA-N

名称和登记号

名称

• IUPAC标准名: (3S,4R)-1-[5-(1H-imidazol-1-ylmethyl)furan-2-carbonyl]-4-methyl-3-(2-methylpropyl)piperidin-4-ol
• IUPAC传统名: (3S,4R)-1-[5-(imidazol-1-ylmethyl)furan-2-carbonyl]-4-methyl-3-(2-methylpropyl)piperidin-4-ol
• 别名: (3S*,4R*)-1-[5-(1H-imidazol-1-ylmethyl)-2-furoyl]-3-isobutyl-4-methylpiperidin-4-ol

理论计算性质

JChem

• Acid pKa: 14.707138
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.8091055
• LogD (pH = 7.4): 1.2736905
• Log P: 1.3352814
• 摩尔折射率: 96.1918 cm^3
• 极化性: 36.53082 Å^3
• 极化表面积: 71.5 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.65
• LOG S: -3.13
• 极化表面积: 71.5 Å^2
• 可自由旋转的化学键: 5