1-[(4-chlorophenyl)methyl]-5-[4-(2-methoxyethyl)piperazine-1-carbonyl]piperidin-2-one

• ChemBase编号: 459982
• 分子式: C20H28ClN3O3
• 平均质量: 393.90762
• 单一同位素质量: 393.18191945
• SMILES: N1(C(=O)CCC(C(=O)N2CCN(CC2)CCOC)C1)Cc1ccc(Cl)cc1
• Canonical SMILES: COCCN1CCN(CC1)C(=O)C1CCC(=O)N(C1)Cc1ccc(cc1)Cl
• InChI: InChI=1S/C20H28ClN3O3/c1-27-13-12-22-8-10-23(11-9-22)20(26)17-4-7-19(25)24(15-17)14-16-2-5-18(21)6-3-16/h2-3,5-6,17H,4,7-15H2,1H3
• InChIKey: SPFNSVDJLWQMNB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(4-chlorophenyl)methyl]-5-[4-(2-methoxyethyl)piperazine-1-carbonyl]piperidin-2-one
• IUPAC传统名: 1-[(4-chlorophenyl)methyl]-5-[4-(2-methoxyethyl)piperazine-1-carbonyl]piperidin-2-one
• 别名: 1-(4-chlorobenzyl)-5-{[4-(2-methoxyethyl)-1-piperazinyl]carbonyl}-2-piperidinone

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.121490225
• LogD (pH = 7.4): 1.1304184
• Log P: 1.2363588
• 摩尔折射率: 105.9681 cm^3
• 极化性: 41.17473 Å^3
• 极化表面积: 53.09 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: 0
• Log P: 2.3
• LOG S: -0.61
• 极化表面积: 53.09 Å^2
• 可自由旋转的化学键: 5