7-[1-(furan-2-ylmethyl)piperidine-3-carbonyl]-3-methyl-5,6,7,8-tetrahydro-2,7-naphthyridine-4-carbonitrile

• ChemBase编号: 578221
• 分子式: C21H24N4O2
• 平均质量: 364.44086
• 单一同位素质量: 364.18992603
• SMILES: N1(C(=O)C2CN(Cc3occc3)CCC2)Cc2c(c(C#N)c(nc2)C)CC1
• Canonical SMILES: N#Cc1c(C)ncc2c1CCN(C2)C(=O)C1CCCN(C1)Cc1ccco1
• InChI: InChI=1S/C21H24N4O2/c1-15-20(10-22)19-6-8-25(13-17(19)11-23-15)21(26)16-4-2-7-24(12-16)14-18-5-3-9-27-18/h3,5,9,11,16H,2,4,6-8,12-14H2,1H3
• InChIKey: ZEQMPFWDKAZQER-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-[1-(furan-2-ylmethyl)piperidine-3-carbonyl]-3-methyl-5,6,7,8-tetrahydro-2,7-naphthyridine-4-carbonitrile
• IUPAC传统名: 7-[1-(furan-2-ylmethyl)piperidine-3-carbonyl]-3-methyl-6,8-dihydro-5H-2,7-naphthyridine-4-carbonitrile
• 别名: 7-{[1-(2-furylmethyl)piperidin-3-yl]carbonyl}-3-methyl-5,6,7,8-tetrahydro-2,7-naphthyridine-4-carbonitrile

理论计算性质

Provided by Chembridge

• 可自由旋转的化学键: 3
• 质子受体: 5
• 质子供体: 0
• Log P: 1.72
• LOG S: -3.59
• 极化表面积: 73.37 Å^2

JChem

• 里宾斯基五规则: true
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -1.5308117
• LogD (pH = 7.4): 0.212847
• Log P: 1.3784724
• 摩尔折射率: 102.9135 cm^3
• 极化性: 39.174618 Å^3
• 极化表面积: 73.37 Å^2
• 可自由旋转的化学键: 3