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

• ChemBase编号: 514578
• 分子式: C25H36N4O3
• 平均质量: 440.57834
• 单一同位素质量: 440.27874103
• SMILES: [C@H]1(C(=O)NCCCN(C)C)CN(C[C@H](C1)COc1cnc(cc1)C)Cc1ccc(cc1)O
• Canonical SMILES: CN(CCCNC(=O)[C@@H]1C[C@H](COc2ccc(nc2)C)CN(C1)Cc1ccc(cc1)O)C
• InChI: InChI=1S/C25H36N4O3/c1-19-5-10-24(14-27-19)32-18-21-13-22(25(31)26-11-4-12-28(2)3)17-29(16-21)15-20-6-8-23(30)9-7-20/h5-10,14,21-22,30H,4,11-13,15-18H2,1-3H3,(H,26,31)/t21-,22+/m0/s1
• InChIKey: UTCSSDYJODPHTL-FCHUYYIVSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.7469635
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -4.9074144
• LogD (pH = 7.4): -1.6094635
• Log P: 0.84637153
• 摩尔折射率: 127.4089 cm^3
• 极化性: 49.541435 Å^3
• 极化表面积: 77.93 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: 2
• Log P: 2.91
• LOG S: -2.87
• 极化表面积: 77.93 Å^2
• 可自由旋转的化学键: 9