(3R,5S)-1-[(4-hydroxyphenyl)methyl]-N-[2-(1H-imidazol-4-yl)ethyl]-5-[(pyridin-3-yloxy)methyl]piperidine-3-carboxamide

• ChemBase编号: 820796
• 分子式: C24H29N5O3
• 平均质量: 435.51876
• 单一同位素质量: 435.22703981
• SMILES: [C@H]1(C(=O)NCCc2nc[nH]c2)CN(C[C@H](C1)COc1cnccc1)Cc1ccc(cc1)O
• Canonical SMILES: O=C([C@@H]1C[C@H](COc2cccnc2)CN(C1)Cc1ccc(cc1)O)NCCc1c[nH]cn1
• InChI: InChI=1S/C24H29N5O3/c30-22-5-3-18(4-6-22)13-29-14-19(16-32-23-2-1-8-25-12-23)10-20(15-29)24(31)27-9-7-21-11-26-17-28-21/h1-6,8,11-12,17,19-20,30H,7,9-10,13-16H2,(H,26,28)(H,27,31)/t19-,20+/m0/s1
• InChIKey: WWJJFBXYQFCIOL-VQTJNVASSA-N

名称和登记号

名称

• IUPAC标准名: (3R,5S)-1-[(4-hydroxyphenyl)methyl]-N-[2-(1H-imidazol-4-yl)ethyl]-5-[(pyridin-3-yloxy)methyl]piperidine-3-carboxamide
• IUPAC传统名: (3R,5S)-1-[(4-hydroxyphenyl)methyl]-N-[2-(1H-imidazol-4-yl)ethyl]-5-[(pyridin-3-yloxy)methyl]piperidine-3-carboxamide
• 别名: (3R,5S)-1-(4-hydroxybenzyl)-N-[2-(1H-imidazol-4-yl)ethyl]-5-[(3-pyridinyloxy)methyl]-3-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 9.553681
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): -2.542925
• LogD (pH = 7.4): -0.043889474
• Log P: 0.98741204
• 摩尔折射率: 121.6775 cm^3
• 极化性: 47.13593 Å^3
• 极化表面积: 103.37 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 3
• Log P: 1.62
• LOG S: -3.2
• 极化表面积: 103.37 Å^2
• 可自由旋转的化学键: 9