1-[(4S)-4-hydroxy-4-(methoxymethyl)-3,3-dimethylpiperidin-1-yl]-2-[methyl(pyridin-3-ylmethyl)amino]ethan-1-one

• ChemBase编号: 535441
• 分子式: C18H29N3O3
• 平均质量: 335.44116
• 单一同位素质量: 335.2208918
• SMILES: N1(C(=O)CN(Cc2cnccc2)C)CC([C@](CC1)(O)COC)(C)C
• Canonical SMILES: COC[C@]1(O)CCN(CC1(C)C)C(=O)CN(Cc1cccnc1)C
• InChI: InChI=1S/C18H29N3O3/c1-17(2)13-21(9-7-18(17,23)14-24-4)16(22)12-20(3)11-15-6-5-8-19-10-15/h5-6,8,10,23H,7,9,11-14H2,1-4H3/t18-/m1/s1
• InChIKey: VXVZQCUUISANSN-GOSISDBHSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(4S)-4-hydroxy-4-(methoxymethyl)-3,3-dimethylpiperidin-1-yl]-2-[methyl(pyridin-3-ylmethyl)amino]ethan-1-one
• IUPAC传统名: 1-[(4S)-4-hydroxy-4-(methoxymethyl)-3,3-dimethylpiperidin-1-yl]-2-[methyl(pyridin-3-ylmethyl)amino]ethanone
• 别名: (4S)-4-(methoxymethyl)-3,3-dimethyl-1-[N-methyl-N-(3-pyridinylmethyl)glycyl]-4-piperidinol

理论计算性质

JChem

• Acid pKa: 13.546767
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.2756077
• LogD (pH = 7.4): -0.10311431
• Log P: -0.018109078
• 摩尔折射率: 93.5607 cm^3
• 极化性: 36.688942 Å^3
• 极化表面积: 65.9 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 0.81
• LOG S: -1.04
• 极化表面积: 65.9 Å^2
• 可自由旋转的化学键: 6