(3S,4S)-N-[4-(1H-1,3-benzodiazol-1-yl)phenyl]-4-(dimethylamino)-3-hydroxypiperidine-1-carboxamide

• ChemBase编号: 414466
• 分子式: C21H25N5O2
• 平均质量: 379.4555
• 单一同位素质量: 379.20082507
• SMILES: n1(cnc2c1cccc2)c1ccc(NC(=O)N2C[C@@H]([C@H](CC2)N(C)C)O)cc1
• Canonical SMILES: CN([C@H]1CCN(C[C@@H]1O)C(=O)Nc1ccc(cc1)n1cnc2c1cccc2)C
• InChI: InChI=1S/C21H25N5O2/c1-24(2)19-11-12-25(13-20(19)27)21(28)23-15-7-9-16(10-8-15)26-14-22-17-5-3-4-6-18(17)26/h3-10,14,19-20,27H,11-13H2,1-2H3,(H,23,28)/t19-,20-/m0/s1
• InChIKey: ALWBOOYPBNXOSQ-PMACEKPBSA-N

名称和登记号

名称

• IUPAC标准名: (3S,4S)-N-[4-(1H-1,3-benzodiazol-1-yl)phenyl]-4-(dimethylamino)-3-hydroxypiperidine-1-carboxamide
• IUPAC传统名: (3S,4S)-N-[4-(1,3-benzodiazol-1-yl)phenyl]-4-(dimethylamino)-3-hydroxypiperidine-1-carboxamide
• 别名: (3S*,4S*)-N-[4-(1H-benzimidazol-1-yl)phenyl]-4-(dimethylamino)-3-hydroxypiperidine-1-carboxamide

理论计算性质

JChem

• Acid pKa: 14.09454
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.611779
• LogD (pH = 7.4): 0.08294588
• Log P: 1.8291669
• 摩尔折射率: 119.8434 cm^3
• 极化性: 43.409462 Å^3
• 极化表面积: 73.63 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 1.56
• LOG S: -3.3
• 极化表面积: 73.63 Å^2
• 可自由旋转的化学键: 3