1-(carbamoylmethyl)-N-{[5-chloro-2-(propan-2-yloxy)phenyl]methyl}piperidine-3-carboxamide

• ChemBase编号: 718500
• 分子式: C18H26ClN3O3
• 平均质量: 367.87034
• 单一同位素质量: 367.16626939
• SMILES: C1(C(=O)NCc2c(OC(C)C)ccc(c2)Cl)CN(CC(=O)N)CCC1
• Canonical SMILES: NC(=O)CN1CCCC(C1)C(=O)NCc1cc(Cl)ccc1OC(C)C
• InChI: InChI=1S/C18H26ClN3O3/c1-12(2)25-16-6-5-15(19)8-14(16)9-21-18(24)13-4-3-7-22(10-13)11-17(20)23/h5-6,8,12-13H,3-4,7,9-11H2,1-2H3,(H2,20,23)(H,21,24)
• InChIKey: UQQNOFVBKSHAOH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(carbamoylmethyl)-N-{[5-chloro-2-(propan-2-yloxy)phenyl]methyl}piperidine-3-carboxamide
• IUPAC传统名: 1-(carbamoylmethyl)-N-[(5-chloro-2-isopropoxyphenyl)methyl]piperidine-3-carboxamide
• 别名: 1-(2-amino-2-oxoethyl)-N-(5-chloro-2-isopropoxybenzyl)-3-piperidinecarboxamide

理论计算性质

Provided by Chembridge

• 极化表面积: 84.66 Å^2
• 可自由旋转的化学键: 7
• 质子受体: 4
• 质子供体: 2
• Log P: 1.72
• LOG S: -3.35

JChem

• 可自由旋转的化学键: 7
• 里宾斯基五规则: true
• Acid pKa: 14.731729
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.62131625
• LogD (pH = 7.4): 1.0479107
• Log P: 1.4511912
• 摩尔折射率: 97.8897 cm^3
• 极化性: 38.203087 Å^3
• 极化表面积: 84.66 Å^2