(3R,5S)-N-[3-(dimethylamino)propyl]-5-{[(6-methylpyridin-3-yl)oxy]methyl}-1-(pyridin-4-ylmethyl)piperidine-3-carboxamide

• ChemBase编号: 334020
• 分子式: C24H35N5O2
• 平均质量: 425.567
• 单一同位素质量: 425.27907539
• SMILES: [C@H]1(C(=O)NCCCN(C)C)CN(C[C@H](C1)COc1cnc(cc1)C)Cc1ccncc1
• Canonical SMILES: CN(CCCNC(=O)[C@@H]1C[C@H](COc2ccc(nc2)C)CN(C1)Cc1ccncc1)C
• InChI: InChI=1S/C24H35N5O2/c1-19-5-6-23(14-27-19)31-18-21-13-22(24(30)26-9-4-12-28(2)3)17-29(16-21)15-20-7-10-25-11-8-20/h5-8,10-11,14,21-22H,4,9,12-13,15-18H2,1-3H3,(H,26,30)/t21-,22+/m0/s1
• InChIKey: AUEPTXZUCYDAGA-FCHUYYIVSA-N

名称和登记号

名称

• IUPAC标准名: (3R,5S)-N-[3-(dimethylamino)propyl]-5-{[(6-methylpyridin-3-yl)oxy]methyl}-1-(pyridin-4-ylmethyl)piperidine-3-carboxamide
• IUPAC传统名: (3R,5S)-N-[3-(dimethylamino)propyl]-5-{[(6-methylpyridin-3-yl)oxy]methyl}-1-(pyridin-4-ylmethyl)piperidine-3-carboxamide
• 别名: (3R,5S)-N-[3-(dimethylamino)propyl]-5-{[(6-methyl-3-pyridinyl)oxy]methyl}-1-(4-pyridinylmethyl)-3-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 15.419618
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -5.6881413
• LogD (pH = 7.4): -2.3553193
• Log P: 0.6390263
• 摩尔折射率: 123.2711 cm^3
• 极化性: 48.038868 Å^3
• 极化表面积: 70.59 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: 6
• 质子供体: 1
• Log P: 2.08
• LOG S: -2.39
• 极化表面积: 70.59 Å^2
• 可自由旋转的化学键: 9