(3R,4R)-4-amino-1-{5-[(diethylamino)methyl]-2-phenylfuran-3-carbonyl}piperidin-3-ol

• ChemBase编号: 457012
• 分子式: C21H29N3O3
• 平均质量: 371.47326
• 单一同位素质量: 371.2208918
• SMILES: c1(c(oc(c1)CN(CC)CC)c1ccccc1)C(=O)N1C[C@H]([C@@H](CC1)N)O
• Canonical SMILES: CCN(Cc1cc(c(o1)c1ccccc1)C(=O)N1CC[C@H]([C@@H](C1)O)N)CC
• InChI: InChI=1S/C21H29N3O3/c1-3-23(4-2)13-16-12-17(20(27-16)15-8-6-5-7-9-15)21(26)24-11-10-18(22)19(25)14-24/h5-9,12,18-19,25H,3-4,10-11,13-14,22H2,1-2H3/t18-,19-/m1/s1
• InChIKey: TZCJZHBDIFFTCK-RTBURBONSA-N

名称和登记号

名称

• IUPAC标准名: (3R,4R)-4-amino-1-{5-[(diethylamino)methyl]-2-phenylfuran-3-carbonyl}piperidin-3-ol
• IUPAC传统名: (3R,4R)-4-amino-1-{5-[(diethylamino)methyl]-2-phenylfuran-3-carbonyl}piperidin-3-ol
• 别名: (3R*,4R*)-4-amino-1-{5-[(diethylamino)methyl]-2-phenyl-3-furoyl}piperidin-3-ol

理论计算性质

JChem

• Acid pKa: 14.219434
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -4.8482747
• LogD (pH = 7.4): -2.1059623
• Log P: 1.0746071
• 摩尔折射率: 106.8532 cm^3
• 极化性: 42.34527 Å^3
• 极化表面积: 82.94 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: 2
• Log P: 1.19
• LOG S: -2.92
• 极化表面积: 82.94 Å^2
• 可自由旋转的化学键: 6