N-[(3-chlorophenyl)methyl]-1-[3-(morpholin-4-yl)propyl]-6-oxopiperidine-3-carboxamide

• ChemBase编号: 328799
• 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)NCc2cc(Cl)ccc2)C1)CCCN1CCOCC1
• Canonical SMILES: O=C(C1CCC(=O)N(C1)CCCN1CCOCC1)NCc1cccc(c1)Cl
• InChI: InChI=1S/C20H28ClN3O3/c21-18-4-1-3-16(13-18)14-22-20(26)17-5-6-19(25)24(15-17)8-2-7-23-9-11-27-12-10-23/h1,3-4,13,17H,2,5-12,14-15H2,(H,22,26)
• InChIKey: MNBNPEGXYWSRQO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3-chlorophenyl)methyl]-1-[3-(morpholin-4-yl)propyl]-6-oxopiperidine-3-carboxamide
• IUPAC传统名: N-[(3-chlorophenyl)methyl]-1-[3-(morpholin-4-yl)propyl]-6-oxopiperidine-3-carboxamide
• 别名: N-(3-chlorobenzyl)-1-[3-(4-morpholinyl)propyl]-6-oxo-3-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 14.82127
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.34148896
• LogD (pH = 7.4): 0.953203
• Log P: 1.0726424
• 摩尔折射率: 105.9368 cm^3
• 极化性: 41.17536 Å^3
• 极化表面积: 61.88 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: 4
• 质子供体: 1
• Log P: 1.96
• LOG S: -1.93
• 极化表面积: 61.88 Å^2
• 可自由旋转的化学键: 7