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

• ChemBase编号: 659527
• 分子式: C21H30ClN3O3
• 平均质量: 407.9342
• 单一同位素质量: 407.19756952
• SMILES: N1(C(=O)CCC(C(=O)N(CCCN2CCOCC2)C)C1)Cc1ccc(Cl)cc1
• Canonical SMILES: Clc1ccc(cc1)CN1CC(CCC1=O)C(=O)N(CCCN1CCOCC1)C
• InChI: InChI=1S/C21H30ClN3O3/c1-23(9-2-10-24-11-13-28-14-12-24)21(27)18-5-8-20(26)25(16-18)15-17-3-6-19(22)7-4-17/h3-4,6-7,18H,2,5,8-16H2,1H3
• InChIKey: MZGRLJDYZFWHDR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.20805374
• LogD (pH = 7.4): 1.1522629
• Log P: 1.2963185
• 摩尔折射率: 110.8335 cm^3
• 极化性: 43.010815 Å^3
• 极化表面积: 53.09 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: 0
• Log P: 2.42
• LOG S: -0.87
• 极化表面积: 53.09 Å^2
• 可自由旋转的化学键: 7