2-chloro-4-{[4-(pyridin-3-ylmethoxy)piperidin-1-yl]methyl}phenol

• ChemBase编号: 451770
• 分子式: C18H21ClN2O2
• 平均质量: 332.82454
• 单一同位素质量: 332.1291556
• SMILES: N1(Cc2cc(c(cc2)O)Cl)CCC(CC1)OCc1cnccc1
• Canonical SMILES: Oc1ccc(cc1Cl)CN1CCC(CC1)OCc1cccnc1
• InChI: InChI=1S/C18H21ClN2O2/c19-17-10-14(3-4-18(17)22)12-21-8-5-16(6-9-21)23-13-15-2-1-7-20-11-15/h1-4,7,10-11,16,22H,5-6,8-9,12-13H2
• InChIKey: DISSIGYPYSSRDO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-chloro-4-{[4-(pyridin-3-ylmethoxy)piperidin-1-yl]methyl}phenol
• IUPAC传统名: 2-chloro-4-{[4-(pyridin-3-ylmethoxy)piperidin-1-yl]methyl}phenol
• 别名: 2-chloro-4-{[4-(3-pyridinylmethoxy)-1-piperidinyl]methyl}phenol

理论计算性质

JChem

• Acid pKa: 8.141407
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.47223026
• LogD (pH = 7.4): 2.1085858
• Log P: 2.178545
• 摩尔折射率: 92.3176 cm^3
• 极化性: 35.882847 Å^3
• 极化表面积: 45.59 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: 4
• 质子供体: 1
• Log P: 2.31
• LOG S: -0.71
• 极化表面积: 45.59 Å^2
• 可自由旋转的化学键: 5