4-[2-chloro-4-(cyclopentylcarbamoyl)phenoxy]-N,N-dimethylpiperidine-1-carboxamide

• ChemBase编号: 415768
• 分子式: C20H28ClN3O3
• 平均质量: 393.90762
• 单一同位素质量: 393.18191945
• SMILES: C(=O)(N1CCC(Oc2c(cc(C(=O)NC3CCCC3)cc2)Cl)CC1)N(C)C
• Canonical SMILES: O=C(N1CCC(CC1)Oc1ccc(cc1Cl)C(=O)NC1CCCC1)N(C)C
• InChI: InChI=1S/C20H28ClN3O3/c1-23(2)20(26)24-11-9-16(10-12-24)27-18-8-7-14(13-17(18)21)19(25)22-15-5-3-4-6-15/h7-8,13,15-16H,3-6,9-12H2,1-2H3,(H,22,25)
• InChIKey: KFNQPRNLWQFDCZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[2-chloro-4-(cyclopentylcarbamoyl)phenoxy]-N,N-dimethylpiperidine-1-carboxamide
• IUPAC传统名: 4-[2-chloro-4-(cyclopentylcarbamoyl)phenoxy]-N,N-dimethylpiperidine-1-carboxamide
• 别名: 4-{2-chloro-4-[(cyclopentylamino)carbonyl]phenoxy}-N,N-dimethylpiperidine-1-carboxamide

理论计算性质

JChem

• Acid pKa: 14.789038
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.216144
• LogD (pH = 7.4): 2.2161446
• Log P: 2.2161446
• 摩尔折射率: 105.9067 cm^3
• 极化性: 40.59361 Å^3
• 极化表面积: 61.88 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 3.56
• LOG S: -5.11
• 极化表面积: 61.88 Å^2
• 可自由旋转的化学键: 4