N-{[1-(2,3-dihydro-1H-inden-2-yl)piperidin-4-yl]methyl}-6-hydroxy-N-(oxolan-2-ylmethyl)pyridine-3-carboxamide

• ChemBase编号: 388737
• 分子式: C26H33N3O3
• 平均质量: 435.55852
• 单一同位素质量: 435.25219193
• SMILES: C(=O)(N(CC1OCCC1)CC1CCN(C2Cc3c(C2)cccc3)CC1)c1cnc(cc1)O
• Canonical SMILES: Oc1ccc(cn1)C(=O)N(CC1CCCO1)CC1CCN(CC1)C1Cc2c(C1)cccc2
• InChI: InChI=1S/C26H33N3O3/c30-25-8-7-22(16-27-25)26(31)29(18-24-6-3-13-32-24)17-19-9-11-28(12-10-19)23-14-20-4-1-2-5-21(20)15-23/h1-2,4-5,7-8,16,19,23-24H,3,6,9-15,17-18H2,(H,27,30)
• InChIKey: UXEBKNWKZPJCAA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[1-(2,3-dihydro-1H-inden-2-yl)piperidin-4-yl]methyl}-6-hydroxy-N-(oxolan-2-ylmethyl)pyridine-3-carboxamide
• IUPAC传统名: N-{[1-(2,3-dihydro-1H-inden-2-yl)piperidin-4-yl]methyl}-6-hydroxy-N-(oxolan-2-ylmethyl)pyridine-3-carboxamide
• 别名: N-{[1-(2,3-dihydro-1H-inden-2-yl)-4-piperidinyl]methyl}-6-hydroxy-N-(tetrahydro-2-furanylmethyl)nicotinamide

理论计算性质

JChem

• Acid pKa: 10.305123
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.02738046
• LogD (pH = 7.4): 1.2403301
• Log P: 3.0781198
• 摩尔折射率: 125.9385 cm^3
• 极化性: 48.123394 Å^3
• 极化表面积: 65.9 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: 1
• Log P: 3.15
• LOG S: -4.99
• 极化表面积: 65.9 Å^2
• 可自由旋转的化学键: 6