(3R,5S)-N-[2-(dimethylamino)ethyl]-5-{[(6-methylpyridin-3-yl)oxy]methyl}-1-(2-phenylethyl)piperidine-3-carboxamide

• ChemBase编号: 461747
• 分子式: C25H36N4O2
• 平均质量: 424.57894
• 单一同位素质量: 424.28382641
• SMILES: [C@H]1(C(=O)NCCN(C)C)CN(C[C@H](C1)COc1cnc(cc1)C)CCc1ccccc1
• Canonical SMILES: CN(CCNC(=O)[C@@H]1C[C@H](COc2ccc(nc2)C)CN(C1)CCc1ccccc1)C
• InChI: InChI=1S/C25H36N4O2/c1-20-9-10-24(16-27-20)31-19-22-15-23(25(30)26-12-14-28(2)3)18-29(17-22)13-11-21-7-5-4-6-8-21/h4-10,16,22-23H,11-15,17-19H2,1-3H3,(H,26,30)/t22-,23+/m0/s1
• InChIKey: YCYQTHQGYUGDDQ-XZOQPEGZSA-N

名称和登记号

名称

• IUPAC标准名: (3R,5S)-N-[2-(dimethylamino)ethyl]-5-{[(6-methylpyridin-3-yl)oxy]methyl}-1-(2-phenylethyl)piperidine-3-carboxamide
• IUPAC传统名: (3R,5S)-N-[2-(dimethylamino)ethyl]-5-{[(6-methylpyridin-3-yl)oxy]methyl}-1-(2-phenylethyl)piperidine-3-carboxamide
• 别名: (3R,5S)-N-[2-(dimethylamino)ethyl]-5-{[(6-methyl-3-pyridinyl)oxy]methyl}-1-(2-phenylethyl)-3-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 15.625751
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -4.27464
• LogD (pH = 7.4): -0.94942546
• Log P: 2.0854
• 摩尔折射率: 125.3176 cm^3
• 极化性: 48.872204 Å^3
• 极化表面积: 57.7 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 3.58
• LOG S: -3.48
• 极化表面积: 57.7 Å^2
• 可自由旋转的化学键: 9