1-[4-(1-hydroxy-2-phenylethyl)piperidin-1-yl]-2-[methyl(pyridin-2-ylmethyl)amino]ethan-1-one

• ChemBase编号: 694076
• 分子式: C22H29N3O2
• 平均质量: 367.48456
• 单一同位素质量: 367.22597718
• SMILES: N1(C(=O)CN(Cc2ncccc2)C)CCC(C(Cc2ccccc2)O)CC1
• Canonical SMILES: CN(CC(=O)N1CCC(CC1)C(Cc1ccccc1)O)Cc1ccccn1
• InChI: InChI=1S/C22H29N3O2/c1-24(16-20-9-5-6-12-23-20)17-22(27)25-13-10-19(11-14-25)21(26)15-18-7-3-2-4-8-18/h2-9,12,19,21,26H,10-11,13-17H2,1H3
• InChIKey: GBXIZVXCYAKCMV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[4-(1-hydroxy-2-phenylethyl)piperidin-1-yl]-2-[methyl(pyridin-2-ylmethyl)amino]ethan-1-one
• IUPAC传统名: 1-[4-(1-hydroxy-2-phenylethyl)piperidin-1-yl]-2-[methyl(pyridin-2-ylmethyl)amino]ethanone
• 别名: 1-{1-[N-methyl-N-(2-pyridinylmethyl)glycyl]-4-piperidinyl}-2-phenylethanol

理论计算性质

JChem

• Acid pKa: 14.834475
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.199911
• LogD (pH = 7.4): 1.7347208
• Log P: 1.7483966
• 摩尔折射率: 107.2019 cm^3
• 极化性: 41.830612 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: 2.03
• LOG S: -2.31
• 极化表面积: 56.67 Å^2
• 可自由旋转的化学键: 7