3,3-bis(hydroxymethyl)-N-[2-(3-methylphenoxy)phenyl]piperidine-1-carboxamide

• ChemBase编号: 591688
• 分子式: C21H26N2O4
• 平均质量: 370.44214
• 单一同位素质量: 370.18925732
• SMILES: C(=O)(N1CC(CO)(CO)CCC1)Nc1c(Oc2cc(ccc2)C)cccc1
• Canonical SMILES: OCC1(CO)CCCN(C1)C(=O)Nc1ccccc1Oc1cccc(c1)C
• InChI: InChI=1S/C21H26N2O4/c1-16-6-4-7-17(12-16)27-19-9-3-2-8-18(19)22-20(26)23-11-5-10-21(13-23,14-24)15-25/h2-4,6-9,12,24-25H,5,10-11,13-15H2,1H3,(H,22,26)
• InChIKey: LGYPLIDUJJHOTI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3,3-bis(hydroxymethyl)-N-[2-(3-methylphenoxy)phenyl]piperidine-1-carboxamide
• IUPAC传统名: 3,3-bis(hydroxymethyl)-N-[2-(3-methylphenoxy)phenyl]piperidine-1-carboxamide
• 别名: 3,3-bis(hydroxymethyl)-N-[2-(3-methylphenoxy)phenyl]piperidine-1-carboxamide

理论计算性质

Provided by Chembridge

• 可自由旋转的化学键: 5
• 质子受体: 4
• 质子供体: 3
• Log P: 2.26
• LOG S: -3.83
• 极化表面积: 82.03 Å^2

JChem

• 里宾斯基五规则: true
• Acid pKa: 11.76124
• 质子受体: 3
• 质子供体: 3
• LogD (pH = 5.5): 2.3702686
• LogD (pH = 7.4): 2.370251
• Log P: 2.3702688
• 摩尔折射率: 105.2342 cm^3
• 极化性: 39.999302 Å^3
• 极化表面积: 82.03 Å^2
• 可自由旋转的化学键: 5