1-(carbamoylmethyl)-N-[1-(3,5-dichlorophenyl)-2-hydroxyethyl]piperidine-4-carboxamide

• ChemBase编号: 536920
• 分子式: C16H21Cl2N3O3
• 平均质量: 374.26224
• 单一同位素质量: 373.09599691
• SMILES: C(=O)(NC(c1cc(cc(c1)Cl)Cl)CO)C1CCN(CC(=O)N)CC1
• Canonical SMILES: OCC(c1cc(Cl)cc(c1)Cl)NC(=O)C1CCN(CC1)CC(=O)N
• InChI: InChI=1S/C16H21Cl2N3O3/c17-12-5-11(6-13(18)7-12)14(9-22)20-16(24)10-1-3-21(4-2-10)8-15(19)23/h5-7,10,14,22H,1-4,8-9H2,(H2,19,23)(H,20,24)
• InChIKey: JESPBZBBACUUDY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(carbamoylmethyl)-N-[1-(3,5-dichlorophenyl)-2-hydroxyethyl]piperidine-4-carboxamide
• IUPAC传统名: 1-(carbamoylmethyl)-N-[1-(3,5-dichlorophenyl)-2-hydroxyethyl]piperidine-4-carboxamide
• 别名: 1-(2-amino-2-oxoethyl)-N-[1-(3,5-dichlorophenyl)-2-hydroxyethyl]-4-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 12.007726
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): -1.1826235
• LogD (pH = 7.4): 0.38178542
• Log P: 0.6532818
• 摩尔折射率: 93.1804 cm^3
• 极化性: 36.410915 Å^3
• 极化表面积: 95.66 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: 4
• 质子供体: 3
• Log P: 0.63
• LOG S: -2.47
• 极化表面积: 95.66 Å^2
• 可自由旋转的化学键: 6