N-{[1-(2,3-dihydro-1H-inden-2-yl)piperidin-3-yl]methyl}-N-(2-methoxyethyl)pyridine-3-carboxamide

• ChemBase编号: 454560
• 分子式: C24H31N3O2
• 平均质量: 393.52184
• 单一同位素质量: 393.24162725
• SMILES: C(=O)(N(CC1CN(C2Cc3c(C2)cccc3)CCC1)CCOC)c1cnccc1
• Canonical SMILES: COCCN(C(=O)c1cccnc1)CC1CCCN(C1)C1Cc2c(C1)cccc2
• InChI: InChI=1S/C24H31N3O2/c1-29-13-12-27(24(28)22-9-4-10-25-16-22)18-19-6-5-11-26(17-19)23-14-20-7-2-3-8-21(20)15-23/h2-4,7-10,16,19,23H,5-6,11-15,17-18H2,1H3
• InChIKey: DRPCNGCAIVEXRX-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]methyl}-N-(2-methoxyethyl)pyridine-3-carboxamide
• IUPAC传统名: N-{[1-(2,3-dihydro-1H-inden-2-yl)piperidin-3-yl]methyl}-N-(2-methoxyethyl)pyridine-3-carboxamide
• 别名: N-{[1-(2,3-dihydro-1H-inden-2-yl)-3-piperidinyl]methyl}-N-(2-methoxyethyl)nicotinamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.7233219
• LogD (pH = 7.4): 0.6165615
• Log P: 2.6483438
• 摩尔折射率: 116.3341 cm^3
• 极化性: 44.563656 Å^3
• 极化表面积: 45.67 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: 0
• Log P: 2.23
• LOG S: -3.27
• 极化表面积: 45.67 Å^2
• 可自由旋转的化学键: 6