[1-(3-chlorobenzoyl)-4-[(3-methoxyphenyl)methyl]piperidin-4-yl]methanol

• ChemBase编号: 321808
• 分子式: C21H24ClNO3
• 平均质量: 373.87316
• 单一同位素质量: 373.14447131
• SMILES: C(=O)(N1CCC(Cc2cc(OC)ccc2)(CC1)CO)c1cc(Cl)ccc1
• Canonical SMILES: OCC1(CCN(CC1)C(=O)c1cccc(c1)Cl)Cc1cccc(c1)OC
• InChI: InChI=1S/C21H24ClNO3/c1-26-19-7-2-4-16(12-19)14-21(15-24)8-10-23(11-9-21)20(25)17-5-3-6-18(22)13-17/h2-7,12-13,24H,8-11,14-15H2,1H3
• InChIKey: ARGDAQXKROJHTF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [1-(3-chlorobenzoyl)-4-[(3-methoxyphenyl)methyl]piperidin-4-yl]methanol
• IUPAC传统名: [1-(3-chlorobenzoyl)-4-[(3-methoxyphenyl)methyl]piperidin-4-yl]methanol
• 别名: [1-(3-chlorobenzoyl)-4-(3-methoxybenzyl)-4-piperidinyl]methanol

理论计算性质

JChem

• Acid pKa: 15.094913
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.4526453
• LogD (pH = 7.4): 3.4526455
• Log P: 3.4526455
• 摩尔折射率: 103.8342 cm^3
• 极化性: 39.845726 Å^3
• 极化表面积: 49.77 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: 3
• 质子供体: 1
• Log P: 2.98
• LOG S: -4.42
• 极化表面积: 49.77 Å^2
• 可自由旋转的化学键: 4