N-[1-(2,3-dihydro-1H-inden-2-yl)piperidin-3-yl]-2-methoxy-N-methylpyridine-3-carboxamide

• ChemBase编号: 426971
• 分子式: C22H27N3O2
• 平均质量: 365.46868
• 单一同位素质量: 365.21032712
• SMILES: C(=O)(c1c(nccc1)OC)N(C1CN(C2Cc3c(C2)cccc3)CCC1)C
• Canonical SMILES: COc1ncccc1C(=O)N(C1CCCN(C1)C1Cc2c(C1)cccc2)C
• InChI: InChI=1S/C22H27N3O2/c1-24(22(26)20-10-5-11-23-21(20)27-2)18-9-6-12-25(15-18)19-13-16-7-3-4-8-17(16)14-19/h3-5,7-8,10-11,18-19H,6,9,12-15H2,1-2H3
• InChIKey: PGJZRVNRWHLEOU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[1-(2,3-dihydro-1H-inden-2-yl)piperidin-3-yl]-2-methoxy-N-methylpyridine-3-carboxamide
• IUPAC传统名: N-[1-(2,3-dihydro-1H-inden-2-yl)piperidin-3-yl]-2-methoxy-N-methylpyridine-3-carboxamide
• 别名: N-[1-(2,3-dihydro-1H-inden-2-yl)-3-piperidinyl]-2-methoxy-N-methylnicotinamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.13838516
• LogD (pH = 7.4): 1.8711221
• Log P: 3.087351
• 摩尔折射率: 107.1273 cm^3
• 极化性: 40.868065 Å^3
• 极化表面积: 45.67 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: 4
• 质子供体: 0
• Log P: 3.25
• LOG S: -4.07
• 极化表面积: 45.67 Å^2
• 可自由旋转的化学键: 3