3-{[4-({1,9-dioxaspiro[5.5]undecan-4-yl}amino)piperidin-1-yl]methyl}phenol

• ChemBase编号: 376299
• 分子式: C21H32N2O3
• 平均质量: 360.49038
• 单一同位素质量: 360.24129289
• SMILES: N1(Cc2cc(O)ccc2)CCC(NC2CC3(OCC2)CCOCC3)CC1
• Canonical SMILES: Oc1cccc(c1)CN1CCC(CC1)NC1CCOC2(C1)CCOCC2
• InChI: InChI=1S/C21H32N2O3/c24-20-3-1-2-17(14-20)16-23-9-4-18(5-10-23)22-19-6-11-26-21(15-19)7-12-25-13-8-21/h1-3,14,18-19,22,24H,4-13,15-16H2
• InChIKey: GALLYXRKRVVJJF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{[4-({1,9-dioxaspiro[5.5]undecan-4-yl}amino)piperidin-1-yl]methyl}phenol
• IUPAC传统名: 3-[(4-{1,9-dioxaspiro[5.5]undecan-4-ylamino}piperidin-1-yl)methyl]phenol
• 别名: 3-{[4-(1,9-dioxaspiro[5.5]undec-4-ylamino)piperidin-1-yl]methyl}phenol

理论计算性质

JChem

• Acid pKa: 9.397183
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -3.3484035
• LogD (pH = 7.4): -1.7629297
• Log P: -0.015181546
• 摩尔折射率: 103.5786 cm^3
• 极化性: 40.803658 Å^3
• 极化表面积: 53.96 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: 5
• 质子供体: 2
• Log P: 1.37
• LOG S: -2.42
• 极化表面积: 53.96 Å^2
• 可自由旋转的化学键: 4