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

• ChemBase编号: 568171
• 分子式: C19H26N4O2
• 平均质量: 342.43534
• 单一同位素质量: 342.20557609
• SMILES: C1(C(=O)NCCNc2c(cncc2)C)CN(Cc2occc2)CCC1
• Canonical SMILES: O=C(C1CCCN(C1)Cc1ccco1)NCCNc1ccncc1C
• InChI: InChI=1S/C19H26N4O2/c1-15-12-20-7-6-18(15)21-8-9-22-19(24)16-4-2-10-23(13-16)14-17-5-3-11-25-17/h3,5-7,11-12,16H,2,4,8-10,13-14H2,1H3,(H,20,21)(H,22,24)
• InChIKey: QMUBFRLSAIHMAV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.26522
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -2.738726
• LogD (pH = 7.4): -0.9524917
• Log P: 1.1908888
• 摩尔折射率: 99.1055 cm^3
• 极化性: 37.36854 Å^3
• 极化表面积: 70.4 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: 4
• 质子供体: 2
• Log P: 1.57
• LOG S: -3.04
• 极化表面积: 70.4 Å^2
• 可自由旋转的化学键: 7