4-({[1-(2,3-dihydro-1H-inden-2-yl)piperidin-4-yl]methyl}(oxolan-2-ylmethyl)carbamoyl)pyridin-1-ium-1-olate

• ChemBase编号: 676638
• 分子式: C26H33N3O3
• 平均质量: 435.55852
• 单一同位素质量: 435.25219193
• SMILES: N(C(=O)c1cc[n+]([O-])cc1)(CC1OCCC1)CC1CCN(C2Cc3c(C2)cccc3)CC1
• Canonical SMILES: [O-][n+]1ccc(cc1)C(=O)N(CC1CCCO1)CC1CCN(CC1)C1Cc2c(C1)cccc2
• InChI: InChI=1S/C26H33N3O3/c30-26(21-9-13-29(31)14-10-21)28(19-25-6-3-15-32-25)18-20-7-11-27(12-8-20)24-16-22-4-1-2-5-23(22)17-24/h1-2,4-5,9-10,13-14,20,24-25H,3,6-8,11-12,15-19H2
• InChIKey: MXMJCGQQPRVKGI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-({[1-(2,3-dihydro-1H-inden-2-yl)piperidin-4-yl]methyl}(oxolan-2-ylmethyl)carbamoyl)pyridin-1-ium-1-olate
• IUPAC传统名: 4-({[1-(2,3-dihydro-1H-inden-2-yl)piperidin-4-yl]methyl}(oxolan-2-ylmethyl)carbamoyl)pyridin-1-ium-1-olate
• 别名: N-{[1-(2,3-dihydro-1H-inden-2-yl)-4-piperidinyl]methyl}-N-(tetrahydro-2-furanylmethyl)isonicotinamide 1-oxide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -1.5789852
• LogD (pH = 7.4): -0.31289554
• Log P: 1.8121947
• 摩尔折射率: 126.9564 cm^3
• 极化性: 47.975105 Å^3
• 极化表面积: 59.72 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: 5
• 质子供体: 0
• Log P: 1.78
• LOG S: -4.6
• 极化表面积: 59.72 Å^2
• 可自由旋转的化学键: 6