1-cyclopentyl-N-{2-[(3-methylpyridin-4-yl)amino]ethyl}piperidine-3-carboxamide

• ChemBase编号: 549589
• 分子式: C19H30N4O
• 平均质量: 330.4677
• 单一同位素质量: 330.2419616
• SMILES: N1(CC(C(=O)NCCNc2c(cncc2)C)CCC1)C1CCCC1
• Canonical SMILES: O=C(C1CCCN(C1)C1CCCC1)NCCNc1ccncc1C
• InChI: InChI=1S/C19H30N4O/c1-15-13-20-9-8-18(15)21-10-11-22-19(24)16-5-4-12-23(14-16)17-6-2-3-7-17/h8-9,13,16-17H,2-7,10-12,14H2,1H3,(H,20,21)(H,22,24)
• InChIKey: YCYOISSABNIQSK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-cyclopentyl-N-{2-[(3-methylpyridin-4-yl)amino]ethyl}piperidine-3-carboxamide
• IUPAC传统名: 1-cyclopentyl-N-{2-[(3-methylpyridin-4-yl)amino]ethyl}piperidine-3-carboxamide
• 别名: 1-cyclopentyl-N-{2-[(3-methyl-4-pyridinyl)amino]ethyl}-3-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 15.809521
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -2.6969938
• LogD (pH = 7.4): -1.8731813
• Log P: 1.7608708
• 摩尔折射率: 98.5152 cm^3
• 极化性: 37.548317 Å^3
• 极化表面积: 57.26 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: 3
• 质子供体: 2
• Log P: 2.41
• LOG S: -3.67
• 极化表面积: 57.26 Å^2
• 可自由旋转的化学键: 6