2-(3-{[4-(pyridin-4-yl)piperidin-1-yl]methyl}phenoxy)ethan-1-ol

• ChemBase编号: 858205
• 分子式: C19H24N2O2
• 平均质量: 312.40606
• 单一同位素质量: 312.18377802
• SMILES: N1(Cc2cc(OCCO)ccc2)CCC(CC1)c1ccncc1
• Canonical SMILES: OCCOc1cccc(c1)CN1CCC(CC1)c1ccncc1
• InChI: InChI=1S/C19H24N2O2/c22-12-13-23-19-3-1-2-16(14-19)15-21-10-6-18(7-11-21)17-4-8-20-9-5-17/h1-5,8-9,14,18,22H,6-7,10-13,15H2
• InChIKey: XBCDLTRRCCEZHI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(3-{[4-(pyridin-4-yl)piperidin-1-yl]methyl}phenoxy)ethan-1-ol
• IUPAC传统名: 2-(3-{[4-(pyridin-4-yl)piperidin-1-yl]methyl}phenoxy)ethanol
• 别名: 2-{3-[(4-pyridin-4-ylpiperidin-1-yl)methyl]phenoxy}ethanol

理论计算性质

JChem

• Acid pKa: 15.102173
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.0411639
• LogD (pH = 7.4): 0.77276886
• Log P: 2.1203861
• 摩尔折射率: 91.9849 cm^3
• 极化性: 35.77332 Å^3
• 极化表面积: 45.59 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: 1.29
• LOG S: -0.27
• 极化表面积: 45.59 Å^2
• 可自由旋转的化学键: 6