1-(carbamoylmethyl)-N-{2-[ethyl(3-methylphenyl)amino]ethyl}piperidine-3-carboxamide

• ChemBase编号: 319581
• 分子式: C19H30N4O2
• 平均质量: 346.4671
• 单一同位素质量: 346.23687622
• SMILES: C1(C(=O)NCCN(c2cc(ccc2)C)CC)CN(CC(=O)N)CCC1
• Canonical SMILES: CCN(c1cccc(c1)C)CCNC(=O)C1CCCN(C1)CC(=O)N
• InChI: InChI=1S/C19H30N4O2/c1-3-23(17-8-4-6-15(2)12-17)11-9-21-19(25)16-7-5-10-22(13-16)14-18(20)24/h4,6,8,12,16H,3,5,7,9-11,13-14H2,1-2H3,(H2,20,24)(H,21,25)
• InChIKey: WABWSXVOCHXGLH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(carbamoylmethyl)-N-{2-[ethyl(3-methylphenyl)amino]ethyl}piperidine-3-carboxamide
• IUPAC传统名: 1-(carbamoylmethyl)-N-{2-[ethyl(3-methylphenyl)amino]ethyl}piperidine-3-carboxamide
• 别名: 1-(2-amino-2-oxoethyl)-N-{2-[ethyl(3-methylphenyl)amino]ethyl}piperidine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 15.767372
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.95386136
• LogD (pH = 7.4): 0.8659538
• Log P: 1.2869558
• 摩尔折射率: 101.1491 cm^3
• 极化性: 38.546448 Å^3
• 极化表面积: 78.67 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 2.67
• LOG S: -4.01
• 极化表面积: 78.67 Å^2
• 可自由旋转的化学键: 8