(3R,4R)-1-(6-chloro-2H-chromene-3-carbonyl)-4-(hydroxymethyl)piperidin-3-ol

• ChemBase编号: 433240
• 分子式: C16H18ClNO4
• 平均质量: 323.77142
• 单一同位素质量: 323.09243574
• SMILES: C1(=Cc2c(OC1)ccc(c2)Cl)C(=O)N1C[C@@H]([C@H](CC1)CO)O
• Canonical SMILES: OC[C@H]1CCN(C[C@@H]1O)C(=O)C1=Cc2c(OC1)ccc(c2)Cl
• InChI: InChI=1S/C16H18ClNO4/c17-13-1-2-15-11(6-13)5-12(9-22-15)16(21)18-4-3-10(8-19)14(20)7-18/h1-2,5-6,10,14,19-20H,3-4,7-9H2/t10-,14+/m1/s1
• InChIKey: XFHLZXVDLIYLRE-YGRLFVJLSA-N

名称和登记号

名称

• IUPAC标准名: (3R,4R)-1-(6-chloro-2H-chromene-3-carbonyl)-4-(hydroxymethyl)piperidin-3-ol
• IUPAC传统名: (3R,4R)-1-(6-chloro-2H-chromene-3-carbonyl)-4-(hydroxymethyl)piperidin-3-ol
• 别名: (3R*,4R*)-1-[(6-chloro-2H-chromen-3-yl)carbonyl]-4-(hydroxymethyl)-3-piperidinol

理论计算性质

JChem

• Acid pKa: 14.434415
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.6015382
• LogD (pH = 7.4): 0.601539
• Log P: 0.6015391
• 摩尔折射率: 83.619 cm^3
• 极化性: 32.16131 Å^3
• 极化表面积: 70.0 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 1.27
• LOG S: -2.65
• 极化表面积: 70.0 Å^2
• 可自由旋转的化学键: 2