(1R,3S)-3-amino-N-[(4-fluorophenyl)methyl]-N-(pyridin-4-ylmethyl)cyclohexane-1-carboxamide

• ChemBase编号: 583853
• 分子式: C20H24FN3O
• 平均质量: 341.4224632
• 单一同位素质量: 341.19034062
• SMILES: N(C(=O)[C@H]1C[C@@H](N)CCC1)(Cc1ccc(F)cc1)Cc1ccncc1
• Canonical SMILES: N[C@H]1CCC[C@H](C1)C(=O)N(Cc1ccncc1)Cc1ccc(cc1)F
• InChI: InChI=1S/C20H24FN3O/c21-18-6-4-15(5-7-18)13-24(14-16-8-10-23-11-9-16)20(25)17-2-1-3-19(22)12-17/h4-11,17,19H,1-3,12-14,22H2/t17-,19+/m1/s1
• InChIKey: FXHIQXMWNDVSGG-MJGOQNOKSA-N

名称和登记号

名称

• IUPAC标准名: (1R,3S)-3-amino-N-[(4-fluorophenyl)methyl]-N-(pyridin-4-ylmethyl)cyclohexane-1-carboxamide
• IUPAC传统名: (1R,3S)-3-amino-N-[(4-fluorophenyl)methyl]-N-(pyridin-4-ylmethyl)cyclohexane-1-carboxamide
• 别名: (1R*,3S*)-3-amino-N-(4-fluorobenzyl)-N-(pyridin-4-ylmethyl)cyclohexanecarboxamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.72318393
• LogD (pH = 7.4): -0.21134874
• Log P: 2.4109414
• 摩尔折射率: 96.0732 cm^3
• 极化性: 37.246452 Å^3
• 极化表面积: 59.22 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 1.69
• LOG S: -1.83
• 极化表面积: 59.22 Å^2
• 可自由旋转的化学键: 5