4-({1,9-dioxaspiro[5.5]undecan-4-yl}amino)-N-phenylpiperidine-1-carboxamide

• ChemBase编号: 569226
• 分子式: C21H31N3O3
• 平均质量: 373.48914
• 单一同位素质量: 373.23654187
• SMILES: C(=O)(N1CCC(NC2CC3(OCC2)CCOCC3)CC1)Nc1ccccc1
• Canonical SMILES: O=C(N1CCC(CC1)NC1CCOC2(C1)CCOCC2)Nc1ccccc1
• InChI: InChI=1S/C21H31N3O3/c25-20(23-17-4-2-1-3-5-17)24-11-6-18(7-12-24)22-19-8-13-27-21(16-19)9-14-26-15-10-21/h1-5,18-19,22H,6-16H2,(H,23,25)
• InChIKey: RXRLCLXEWROMBW-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.424794
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -2.4207788
• LogD (pH = 7.4): -2.082576
• Log P: 0.81466186
• 摩尔折射率: 106.3881 cm^3
• 极化性: 41.01119 Å^3
• 极化表面积: 62.83 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: 4
• 质子供体: 2
• Log P: 1.26
• LOG S: -4.21
• 极化表面积: 62.83 Å^2
• 可自由旋转的化学键: 3