1-{3-[(3-chlorophenyl)methyl]-3-(hydroxymethyl)piperidin-1-yl}-2-[methyl(pyridin-3-ylmethyl)amino]ethan-1-one

• ChemBase编号: 720440
• 分子式: C22H28ClN3O2
• 平均质量: 401.92962
• 单一同位素质量: 401.18700483
• SMILES: N1(C(=O)CN(Cc2cnccc2)C)CC(Cc2cc(Cl)ccc2)(CO)CCC1
• Canonical SMILES: OCC1(CCCN(C1)C(=O)CN(Cc1cccnc1)C)Cc1cccc(c1)Cl
• InChI: InChI=1S/C22H28ClN3O2/c1-25(14-19-6-3-9-24-13-19)15-21(28)26-10-4-8-22(16-26,17-27)12-18-5-2-7-20(23)11-18/h2-3,5-7,9,11,13,27H,4,8,10,12,14-17H2,1H3
• InChIKey: MBRHYGCFMYLPGY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{3-[(3-chlorophenyl)methyl]-3-(hydroxymethyl)piperidin-1-yl}-2-[methyl(pyridin-3-ylmethyl)amino]ethan-1-one
• IUPAC传统名: 1-{3-[(3-chlorophenyl)methyl]-3-(hydroxymethyl)piperidin-1-yl}-2-[methyl(pyridin-3-ylmethyl)amino]ethanone
• 别名: {3-(3-chlorobenzyl)-1-[N-methyl-N-(3-pyridinylmethyl)glycyl]-3-piperidinyl}methanol

理论计算性质

JChem

• Acid pKa: 15.05963
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.0528498
• LogD (pH = 7.4): 2.225344
• Log P: 2.310349
• 摩尔折射率: 112.4312 cm^3
• 极化性: 43.764145 Å^3
• 极化表面积: 56.67 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: 4
• 质子供体: 1
• Log P: 2.21
• LOG S: -2.6
• 极化表面积: 56.67 Å^2
• 可自由旋转的化学键: 7