1-cyclopentyl-N-{2-[ethyl(3-methylphenyl)amino]ethyl}-6-oxopiperidine-3-carboxamide

• ChemBase编号: 446726
• 分子式: C22H33N3O2
• 平均质量: 371.51632
• 单一同位素质量: 371.25727731
• SMILES: N1(CC(C(=O)NCCN(c2cc(ccc2)C)CC)CCC1=O)C1CCCC1
• Canonical SMILES: CCN(c1cccc(c1)C)CCNC(=O)C1CCC(=O)N(C1)C1CCCC1
• InChI: InChI=1S/C22H33N3O2/c1-3-24(20-10-6-7-17(2)15-20)14-13-23-22(27)18-11-12-21(26)25(16-18)19-8-4-5-9-19/h6-7,10,15,18-19H,3-5,8-9,11-14,16H2,1-2H3,(H,23,27)
• InChIKey: ZBTDYHLWETUNIT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-cyclopentyl-N-{2-[ethyl(3-methylphenyl)amino]ethyl}-6-oxopiperidine-3-carboxamide
• IUPAC传统名: 1-cyclopentyl-N-{2-[ethyl(3-methylphenyl)amino]ethyl}-6-oxopiperidine-3-carboxamide
• 别名: 1-cyclopentyl-N-{2-[ethyl(3-methylphenyl)amino]ethyl}-6-oxo-3-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 16.014679
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.8747065
• LogD (pH = 7.4): 3.0165718
• Log P: 3.0187168
• 摩尔折射率: 109.281 cm^3
• 极化性: 41.815174 Å^3
• 极化表面积: 52.65 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: 2
• 质子供体: 1
• Log P: 3.16
• LOG S: -4.61
• 极化表面积: 52.65 Å^2
• 可自由旋转的化学键: 7