N-(1-carbamoylcyclopentyl)-4-(4-chlorophenoxy)piperidine-4-carboxamide

• ChemBase编号: 859006
• 分子式: C18H24ClN3O3
• 平均质量: 365.85446
• 单一同位素质量: 365.15061932
• SMILES: C(=O)(C1(Oc2ccc(Cl)cc2)CCNCC1)NC1(C(=O)N)CCCC1
• Canonical SMILES: O=C(C1(CCNCC1)Oc1ccc(cc1)Cl)NC1(CCCC1)C(=O)N
• InChI: InChI=1S/C18H24ClN3O3/c19-13-3-5-14(6-4-13)25-18(9-11-21-12-10-18)16(24)22-17(15(20)23)7-1-2-8-17/h3-6,21H,1-2,7-12H2,(H2,20,23)(H,22,24)
• InChIKey: ADOYMHJWMJNHIS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(1-carbamoylcyclopentyl)-4-(4-chlorophenoxy)piperidine-4-carboxamide
• IUPAC传统名: N-(1-carbamoylcyclopentyl)-4-(4-chlorophenoxy)piperidine-4-carboxamide
• 别名: N-[1-(aminocarbonyl)cyclopentyl]-4-(4-chlorophenoxy)piperidine-4-carboxamide

理论计算性质

JChem

• Acid pKa: 11.451403
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): -1.7469263
• LogD (pH = 7.4): -0.73553
• Log P: 1.3039671
• 摩尔折射率: 94.6855 cm^3
• 极化性: 37.488125 Å^3
• 极化表面积: 93.45 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 3
• Log P: 1.73
• LOG S: -3.34
• 极化表面积: 93.45 Å^2
• 可自由旋转的化学键: 5