N-benzyl-1-{1,9-dioxaspiro[5.5]undecan-4-yl}piperidine-4-carboxamide

• ChemBase编号: 599849
• 分子式: C22H32N2O3
• 平均质量: 372.50108
• 单一同位素质量: 372.24129289
• SMILES: N1(C2CC3(OCC2)CCOCC3)CCC(C(=O)NCc2ccccc2)CC1
• Canonical SMILES: O=C(C1CCN(CC1)C1CCOC2(C1)CCOCC2)NCc1ccccc1
• InChI: InChI=1S/C22H32N2O3/c25-21(23-17-18-4-2-1-3-5-18)19-6-11-24(12-7-19)20-8-13-27-22(16-20)9-14-26-15-10-22/h1-5,19-20H,6-17H2,(H,23,25)
• InChIKey: VRCYMNSKGRKQMC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.654599
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.1996834
• LogD (pH = 7.4): -1.2139701
• Log P: 1.2506276
• 摩尔折射率: 106.5421 cm^3
• 极化性: 41.72314 Å^3
• 极化表面积: 50.8 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: 1
• Log P: 3.54
• LOG S: -4.06
• 极化表面积: 50.8 Å^2
• 可自由旋转的化学键: 4