6-{spiro[indene-1,4'-piperidine]-1'-ylmethyl}-1,4-oxazepan-6-ol

• ChemBase编号: 543496
• 分子式: C19H26N2O2
• 平均质量: 314.42194
• 单一同位素质量: 314.19942808
• SMILES: C12(C=Cc3c1cccc3)CCN(CC1(O)CNCCOC1)CC2
• Canonical SMILES: OC1(CNCCOC1)CN1CCC2(CC1)C=Cc1c2cccc1
• InChI: InChI=1S/C19H26N2O2/c22-19(13-20-9-12-23-15-19)14-21-10-7-18(8-11-21)6-5-16-3-1-2-4-17(16)18/h1-6,20,22H,7-15H2
• InChIKey: XGPNLAIQMPXASH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-{spiro[indene-1,4'-piperidine]-1'-ylmethyl}-1,4-oxazepan-6-ol
• IUPAC传统名: 6-{spiro[indene-1,4'-piperidine]-1'-ylmethyl}-1,4-oxazepan-6-ol
• 别名: 6-(1'H-spiro[indene-1,4'-piperidin]-1'-ylmethyl)-1,4-oxazepan-6-ol

理论计算性质

JChem

• Acid pKa: 13.294882
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -4.0703034
• LogD (pH = 7.4): -1.4928626
• Log P: 1.2424095
• 摩尔折射率: 93.2554 cm^3
• 极化性: 36.28341 Å^3
• 极化表面积: 44.73 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 1.91
• LOG S: -1.96
• 极化表面积: 44.73 Å^2
• 可自由旋转的化学键: 2