N-{1,9-dioxaspiro[5.5]undecan-4-yl}-1-(pyridine-2-carbonyl)piperidine-4-carboxamide

• ChemBase编号: 777247
• 分子式: C21H29N3O4
• 平均质量: 387.47266
• 单一同位素质量: 387.21580642
• SMILES: C(=O)(N1CCC(C(=O)NC2CC3(OCC2)CCOCC3)CC1)c1ncccc1
• Canonical SMILES: O=C(C1CCN(CC1)C(=O)c1ccccn1)NC1CCOC2(C1)CCOCC2
• InChI: InChI=1S/C21H29N3O4/c25-19(23-17-6-12-28-21(15-17)7-13-27-14-8-21)16-4-10-24(11-5-16)20(26)18-3-1-2-9-22-18/h1-3,9,16-17H,4-8,10-15H2,(H,23,25)
• InChIKey: IVXYHRSDPVMBEU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{1,9-dioxaspiro[5.5]undecan-4-yl}-1-(pyridine-2-carbonyl)piperidine-4-carboxamide
• IUPAC传统名: N-{1,9-dioxaspiro[5.5]undecan-4-yl}-1-(pyridine-2-carbonyl)piperidine-4-carboxamide
• 别名: N-1,9-dioxaspiro[5.5]undec-4-yl-1-(pyridin-2-ylcarbonyl)piperidine-4-carboxamide

理论计算性质

JChem

• Acid pKa: 15.212395
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.22461493
• LogD (pH = 7.4): -0.22459906
• Log P: -0.22459885
• 摩尔折射率: 104.3423 cm^3
• 极化性: 40.339703 Å^3
• 极化表面积: 80.76 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: -0.71
• LOG S: -2.83
• 极化表面积: 80.76 Å^2
• 可自由旋转的化学键: 3