3-[ethyl(pyridin-4-ylmethyl)amino]-N-(2-methoxy-5-methylphenyl)piperidine-1-carboxamide

• ChemBase编号: 406712
• 分子式: C22H30N4O2
• 平均质量: 382.4992
• 单一同位素质量: 382.23687622
• SMILES: C(=O)(N1CC(N(Cc2ccncc2)CC)CCC1)Nc1c(ccc(c1)C)OC
• Canonical SMILES: CCN(C1CCCN(C1)C(=O)Nc1cc(C)ccc1OC)Cc1ccncc1
• InChI: InChI=1S/C22H30N4O2/c1-4-25(15-18-9-11-23-12-10-18)19-6-5-13-26(16-19)22(27)24-20-14-17(2)7-8-21(20)28-3/h7-12,14,19H,4-6,13,15-16H2,1-3H3,(H,24,27)
• InChIKey: RZLXBJKMNXOQRJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[ethyl(pyridin-4-ylmethyl)amino]-N-(2-methoxy-5-methylphenyl)piperidine-1-carboxamide
• IUPAC传统名: 3-[ethyl(pyridin-4-ylmethyl)amino]-N-(2-methoxy-5-methylphenyl)piperidine-1-carboxamide
• 别名: 3-[ethyl(4-pyridinylmethyl)amino]-N-(2-methoxy-5-methylphenyl)-1-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 11.882536
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.14213309
• LogD (pH = 7.4): 1.8920927
• Log P: 3.0283306
• 摩尔折射率: 113.3301 cm^3
• 极化性: 43.00705 Å^3
• 极化表面积: 57.7 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: 1
• Log P: 3.23
• LOG S: -3.87
• 极化表面积: 57.7 Å^2
• 可自由旋转的化学键: 4