(3R,5S)-N-[3-(dimethylamino)propyl]-5-(3-fluorophenoxymethyl)-1-(pyridin-4-ylmethyl)piperidine-3-carboxamide

• ChemBase编号: 649114
• 分子式: C24H33FN4O2
• 平均质量: 428.5428232
• 单一同位素质量: 428.25875454
• SMILES: [C@H]1(C(=O)NCCCN(C)C)CN(C[C@H](C1)COc1cc(F)ccc1)Cc1ccncc1
• Canonical SMILES: CN(CCCNC(=O)[C@@H]1C[C@H](COc2cccc(c2)F)CN(C1)Cc1ccncc1)C
• InChI: InChI=1S/C24H33FN4O2/c1-28(2)12-4-9-27-24(30)21-13-20(18-31-23-6-3-5-22(25)14-23)16-29(17-21)15-19-7-10-26-11-8-19/h3,5-8,10-11,14,20-21H,4,9,12-13,15-18H2,1-2H3,(H,27,30)/t20-,21+/m0/s1
• InChIKey: DWRPWOMUTKNQSU-LEWJYISDSA-N

名称和登记号

名称

• IUPAC标准名: (3R,5S)-N-[3-(dimethylamino)propyl]-5-(3-fluorophenoxymethyl)-1-(pyridin-4-ylmethyl)piperidine-3-carboxamide
• IUPAC传统名: (3R,5S)-N-[3-(dimethylamino)propyl]-5-(3-fluorophenoxymethyl)-1-(pyridin-4-ylmethyl)piperidine-3-carboxamide
• 别名: (3R,5S)-N-[3-(dimethylamino)propyl]-5-[(3-fluorophenoxy)methyl]-1-(4-pyridinylmethyl)-3-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 14.999328
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -4.333806
• LogD (pH = 7.4): -1.1488554
• Log P: 1.8680304
• 摩尔折射率: 121.0529 cm^3
• 极化性: 46.82248 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: 2.86
• LOG S: -2.65
• 极化表面积: 57.7 Å^2
• 可自由旋转的化学键: 9