1-{4-[(4-chlorophenyl)methyl]-4-(hydroxymethyl)piperidin-1-yl}-3-(4-methoxyphenyl)propan-1-one

• ChemBase编号: 770456
• 分子式: C23H28ClNO3
• 平均质量: 401.92632
• 单一同位素质量: 401.17577144
• SMILES: N1(C(=O)CCc2ccc(cc2)OC)CCC(Cc2ccc(Cl)cc2)(CC1)CO
• Canonical SMILES: OCC1(CCN(CC1)C(=O)CCc1ccc(cc1)OC)Cc1ccc(cc1)Cl
• InChI: InChI=1S/C23H28ClNO3/c1-28-21-9-4-18(5-10-21)6-11-22(27)25-14-12-23(17-26,13-15-25)16-19-2-7-20(24)8-3-19/h2-5,7-10,26H,6,11-17H2,1H3
• InChIKey: FAPSXHVFJKXQRU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{4-[(4-chlorophenyl)methyl]-4-(hydroxymethyl)piperidin-1-yl}-3-(4-methoxyphenyl)propan-1-one
• IUPAC传统名: 1-{4-[(4-chlorophenyl)methyl]-4-(hydroxymethyl)piperidin-1-yl}-3-(4-methoxyphenyl)propan-1-one
• 别名: {4-(4-chlorobenzyl)-1-[3-(4-methoxyphenyl)propanoyl]-4-piperidinyl}methanol

理论计算性质

JChem

• Acid pKa: 15.094914
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.8773794
• LogD (pH = 7.4): 3.8773794
• Log P: 3.8773794
• 摩尔折射率: 112.4866 cm^3
• 极化性: 43.735115 Å^3
• 极化表面积: 49.77 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 3.18
• LOG S: -4.59
• 极化表面积: 49.77 Å^2
• 可自由旋转的化学键: 6