1-(carbamoylmethyl)-N-[3-(4-chlorophenyl)propyl]piperidine-4-carboxamide

• ChemBase编号: 727038
• 分子式: C17H24ClN3O2
• 平均质量: 337.84436
• 单一同位素质量: 337.1557047
• SMILES: C(=O)(C1CCN(CC(=O)N)CC1)NCCCc1ccc(Cl)cc1
• Canonical SMILES: O=C(C1CCN(CC1)CC(=O)N)NCCCc1ccc(cc1)Cl
• InChI: InChI=1S/C17H24ClN3O2/c18-15-5-3-13(4-6-15)2-1-9-20-17(23)14-7-10-21(11-8-14)12-16(19)22/h3-6,14H,1-2,7-12H2,(H2,19,22)(H,20,23)
• InChIKey: JSTMNLCWILDINT-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.081026
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -0.42310417
• LogD (pH = 7.4): 1.1413174
• Log P: 1.4128019
• 摩尔折射率: 91.7691 cm^3
• 极化性: 35.67478 Å^3
• 极化表面积: 75.43 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 1.45
• LOG S: -2.9
• 极化表面积: 75.43 Å^2
• 可自由旋转的化学键: 7