1-[(3R,4R)-4-[4-(2-fluorophenyl)piperazin-1-yl]-3-hydroxypiperidine-1-carbonyl]cyclopropane-1-carboxamide

• ChemBase编号: 481977
• 分子式: C20H27FN4O3
• 平均质量: 390.4517832
• 单一同位素质量: 390.20671896
• SMILES: C1(C(=O)N2C[C@H]([C@H](N3CCN(c4c(F)cccc4)CC3)CC2)O)(CC1)C(=O)N
• Canonical SMILES: O[C@@H]1CN(CC[C@H]1N1CCN(CC1)c1ccccc1F)C(=O)C1(CC1)C(=O)N
• InChI: InChI=1S/C20H27FN4O3/c21-14-3-1-2-4-15(14)23-9-11-24(12-10-23)16-5-8-25(13-17(16)26)19(28)20(6-7-20)18(22)27/h1-4,16-17,26H,5-13H2,(H2,22,27)/t16-,17-/m1/s1
• InChIKey: LKIXNMAQMCDEDR-IAGOWNOFSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(3R,4R)-4-[4-(2-fluorophenyl)piperazin-1-yl]-3-hydroxypiperidine-1-carbonyl]cyclopropane-1-carboxamide
• IUPAC传统名: 1-[(3R,4R)-4-[4-(2-fluorophenyl)piperazin-1-yl]-3-hydroxypiperidine-1-carbonyl]cyclopropane-1-carboxamide
• 别名: 1-({(3R*,4R*)-4-[4-(2-fluorophenyl)-1-piperazinyl]-3-hydroxy-1-piperidinyl}carbonyl)cyclopropanecarboxamide

理论计算性质

JChem

• Acid pKa: 14.195177
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.4709077
• LogD (pH = 7.4): 0.08834169
• Log P: 0.35507748
• 摩尔折射率: 103.0121 cm^3
• 极化性: 39.357674 Å^3
• 极化表面积: 90.11 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: -0.28
• LOG S: -3.12
• 极化表面积: 90.11 Å^2
• 可自由旋转的化学键: 4