2-phenyl-1-(1-{spiro[2.3]hexan-1-ylmethyl}piperidin-4-yl)ethan-1-ol

• ChemBase编号: 568928
• 分子式: C20H29NO
• 平均质量: 299.45036
• 单一同位素质量: 299.22491455
• SMILES: C12(C(C1)CN1CCC(C(Cc3ccccc3)O)CC1)CCC2
• Canonical SMILES: OC(C1CCN(CC1)CC1CC21CCC2)Cc1ccccc1
• InChI: InChI=1S/C20H29NO/c22-19(13-16-5-2-1-3-6-16)17-7-11-21(12-8-17)15-18-14-20(18)9-4-10-20/h1-3,5-6,17-19,22H,4,7-15H2
• InChIKey: ZZAPDSQVUPAWDJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-phenyl-1-(1-{spiro[2.3]hexan-1-ylmethyl}piperidin-4-yl)ethan-1-ol
• IUPAC传统名: 2-phenyl-1-(1-{spiro[2.3]hexan-1-ylmethyl}piperidin-4-yl)ethanol
• 别名: 2-phenyl-1-[1-(spiro[2.3]hex-1-ylmethyl)-4-piperidinyl]ethanol

理论计算性质

JChem

• Acid pKa: 14.834521
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): -0.061196145
• LogD (pH = 7.4): 0.91653997
• Log P: 3.3902175
• 摩尔折射率: 91.3327 cm^3
• 极化性: 36.0228 Å^3
• 极化表面积: 23.47 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 3.47
• LOG S: -4.14
• 极化表面积: 23.47 Å^2
• 可自由旋转的化学键: 5