{3-[4-(4-chlorophenoxy)piperidine-1-carbonyl]phenyl}methanol

• ChemBase编号: 739857
• 分子式: C19H20ClNO3
• 平均质量: 345.82
• 单一同位素质量: 345.11317119
• SMILES: C(=O)(N1CCC(CC1)Oc1ccc(Cl)cc1)c1cc(CO)ccc1
• Canonical SMILES: OCc1cccc(c1)C(=O)N1CCC(CC1)Oc1ccc(cc1)Cl
• InChI: InChI=1S/C19H20ClNO3/c20-16-4-6-17(7-5-16)24-18-8-10-21(11-9-18)19(23)15-3-1-2-14(12-15)13-22/h1-7,12,18,22H,8-11,13H2
• InChIKey: IRWCCDQTQFELBU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {3-[4-(4-chlorophenoxy)piperidine-1-carbonyl]phenyl}methanol
• IUPAC传统名: {3-[4-(4-chlorophenoxy)piperidine-1-carbonyl]phenyl}methanol
• 别名: (3-{[4-(4-chlorophenoxy)-1-piperidinyl]carbonyl}phenyl)methanol

理论计算性质

JChem

• Acid pKa: 14.83364
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.7601442
• LogD (pH = 7.4): 2.7601442
• Log P: 2.7601445
• 摩尔折射率: 94.5347 cm^3
• 极化性: 36.231613 Å^3
• 极化表面积: 49.77 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: 2.13
• LOG S: -3.54
• 极化表面积: 49.77 Å^2
• 可自由旋转的化学键: 4