(3S,4S)-4-(4-fluorophenyl)-1-(1H-indol-7-ylmethyl)piperidin-3-ol

• ChemBase编号: 649517
• 分子式: C20H21FN2O
• 平均质量: 324.3919432
• 单一同位素质量: 324.16379152
• SMILES: N1(Cc2c3[nH]ccc3ccc2)C[C@H]([C@@H](CC1)c1ccc(cc1)F)O
• Canonical SMILES: O[C@@H]1CN(CC[C@H]1c1ccc(cc1)F)Cc1cccc2c1[nH]cc2
• InChI: InChI=1S/C20H21FN2O/c21-17-6-4-14(5-7-17)18-9-11-23(13-19(18)24)12-16-3-1-2-15-8-10-22-20(15)16/h1-8,10,18-19,22,24H,9,11-13H2/t18-,19+/m0/s1
• InChIKey: PMBHLDZMKDSSRF-RBUKOAKNSA-N

名称和登记号

名称

• IUPAC标准名: (3S,4S)-4-(4-fluorophenyl)-1-(1H-indol-7-ylmethyl)piperidin-3-ol
• IUPAC传统名: (3S,4S)-4-(4-fluorophenyl)-1-(1H-indol-7-ylmethyl)piperidin-3-ol
• 别名: (3S*,4S*)-4-(4-fluorophenyl)-1-(1H-indol-7-ylmethyl)piperidin-3-ol

理论计算性质

JChem

• Acid pKa: 14.466683
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 0.13405491
• LogD (pH = 7.4): 1.6123796
• Log P: 3.4303458
• 摩尔折射率: 93.9737 cm^3
• 极化性: 37.172703 Å^3
• 极化表面积: 39.26 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: 2
• 质子供体: 2
• Log P: 3.61
• LOG S: -3.64
• 极化表面积: 39.26 Å^2
• 可自由旋转的化学键: 3