N-{[1-(2-phenylethyl)piperidin-4-yl]methyl}-1,9-dioxaspiro[5.5]undecan-4-amine

• ChemBase编号: 766132
• 分子式: C23H36N2O2
• 平均质量: 372.54414
• 单一同位素质量: 372.2776784
• SMILES: N1(CCc2ccccc2)CCC(CNC2CC3(OCC2)CCOCC3)CC1
• Canonical SMILES: O1CCC2(CC1)OCCC(C2)NCC1CCN(CC1)CCc1ccccc1
• InChI: InChI=1S/C23H36N2O2/c1-2-4-20(5-3-1)6-12-25-13-7-21(8-14-25)19-24-22-9-15-27-23(18-22)10-16-26-17-11-23/h1-5,21-22,24H,6-19H2
• InChIKey: LIMKCEUJFILGDL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[1-(2-phenylethyl)piperidin-4-yl]methyl}-1,9-dioxaspiro[5.5]undecan-4-amine
• IUPAC传统名: N-{[1-(2-phenylethyl)piperidin-4-yl]methyl}-1,9-dioxaspiro[5.5]undecan-4-amine
• 别名: 1,9-dioxaspiro[5.5]undec-4-yl{[1-(2-phenylethyl)piperidin-4-yl]methyl}amine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -4.4819813
• LogD (pH = 7.4): -3.0392947
• Log P: 2.1538036
• 摩尔折射率: 111.1707 cm^3
• 极化性: 43.82466 Å^3
• 极化表面积: 33.73 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: 4
• 质子供体: 1
• Log P: 2.9
• LOG S: -4.15
• 极化表面积: 33.73 Å^2
• 可自由旋转的化学键: 6