3-{[2-(pyrrolidin-1-ylmethyl)piperidin-1-yl]methyl}phenol

• ChemBase编号: 748711
• 分子式: C17H26N2O
• 平均质量: 274.40114
• 单一同位素质量: 274.20451346
• SMILES: N1(C(CN2CCCC2)CCCC1)Cc1cc(O)ccc1
• Canonical SMILES: Oc1cccc(c1)CN1CCCCC1CN1CCCC1
• InChI: InChI=1S/C17H26N2O/c20-17-8-5-6-15(12-17)13-19-11-2-1-7-16(19)14-18-9-3-4-10-18/h5-6,8,12,16,20H,1-4,7,9-11,13-14H2
• InChIKey: QABIYOSCUBIUGF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{[2-(pyrrolidin-1-ylmethyl)piperidin-1-yl]methyl}phenol
• IUPAC传统名: 3-{[2-(pyrrolidin-1-ylmethyl)piperidin-1-yl]methyl}phenol
• 别名: 3-{[2-(pyrrolidin-1-ylmethyl)piperidin-1-yl]methyl}phenol

理论计算性质

JChem

• Acid pKa: 9.299484
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.84070665
• LogD (pH = 7.4): 0.4495257
• Log P: 2.0268755
• 摩尔折射率: 83.9539 cm^3
• 极化性: 32.805725 Å^3
• 极化表面积: 26.71 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: 3
• 质子供体: 1
• Log P: 2.51
• LOG S: -1.76
• 极化表面积: 26.71 Å^2
• 可自由旋转的化学键: 4