1-{4-[(4-chlorophenyl)methyl]-4-(hydroxymethyl)piperidin-1-yl}-2-(1-methyl-1H-pyrrol-3-yl)ethan-1-one

• ChemBase编号: 407458
• 分子式: C20H25ClN2O2
• 平均质量: 360.8777
• 单一同位素质量: 360.16045573
• SMILES: N1(C(=O)Cc2cn(cc2)C)CCC(Cc2ccc(Cl)cc2)(CC1)CO
• Canonical SMILES: OCC1(CCN(CC1)C(=O)Cc1ccn(c1)C)Cc1ccc(cc1)Cl
• InChI: InChI=1S/C20H25ClN2O2/c1-22-9-6-17(14-22)12-19(25)23-10-7-20(15-24,8-11-23)13-16-2-4-18(21)5-3-16/h2-6,9,14,24H,7-8,10-13,15H2,1H3
• InChIKey: NRJYCOLDVWVCOR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{4-[(4-chlorophenyl)methyl]-4-(hydroxymethyl)piperidin-1-yl}-2-(1-methyl-1H-pyrrol-3-yl)ethan-1-one
• IUPAC传统名: 1-{4-[(4-chlorophenyl)methyl]-4-(hydroxymethyl)piperidin-1-yl}-2-(1-methylpyrrol-3-yl)ethanone
• 别名: {4-(4-chlorobenzyl)-1-[(1-methyl-1H-pyrrol-3-yl)acetyl]-4-piperidinyl}methanol

理论计算性质

JChem

• Acid pKa: 15.094914
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 2.8940423
• LogD (pH = 7.4): 2.8940423
• Log P: 2.8940423
• 摩尔折射率: 101.0779 cm^3
• 极化性: 38.84558 Å^3
• 极化表面积: 45.47 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: 3.97
• LOG S: -4.46
• 极化表面积: 45.47 Å^2
• 可自由旋转的化学键: 5