N-(3-cyclopentaneamidophenyl)-3-methoxypiperidine-1-carboxamide

• ChemBase编号: 499090
• 分子式: C19H27N3O3
• 平均质量: 345.43598
• 单一同位素质量: 345.20524174
• SMILES: C(=O)(N1CC(OC)CCC1)Nc1cc(NC(=O)C2CCCC2)ccc1
• Canonical SMILES: COC1CCCN(C1)C(=O)Nc1cccc(c1)NC(=O)C1CCCC1
• InChI: InChI=1S/C19H27N3O3/c1-25-17-10-5-11-22(13-17)19(24)21-16-9-4-8-15(12-16)20-18(23)14-6-2-3-7-14/h4,8-9,12,14,17H,2-3,5-7,10-11,13H2,1H3,(H,20,23)(H,21,24)
• InChIKey: NMBQCQUKEBVBEZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(3-cyclopentaneamidophenyl)-3-methoxypiperidine-1-carboxamide
• IUPAC传统名: N-(3-cyclopentaneamidophenyl)-3-methoxypiperidine-1-carboxamide
• 别名: N-{3-[(cyclopentylcarbonyl)amino]phenyl}-3-methoxypiperidine-1-carboxamide

理论计算性质

JChem

• Acid pKa: 13.032655
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.6499958
• LogD (pH = 7.4): 2.6499949
• Log P: 2.6499958
• 摩尔折射率: 99.11 cm^3
• 极化性: 37.04228 Å^3
• 极化表面积: 70.67 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 1.89
• LOG S: -3.33
• 极化表面积: 70.67 Å^2
• 可自由旋转的化学键: 4