3-[(3S,4R)-1-[(2-chlorophenyl)methyl]-4-[4-(2-fluorophenyl)piperazin-1-yl]piperidin-3-yl]-1-(4-hydroxypiperidin-1-yl)propan-1-one

• ChemBase编号: 635341
• 分子式: C30H40ClFN4O2
• 平均质量: 543.1156032
• 单一同位素质量: 542.28238244
• SMILES: N1(C(=O)CC[C@@H]2[C@H](N3CCN(c4c(F)cccc4)CC3)CCN(C2)Cc2c(Cl)cccc2)CCC(CC1)O
• Canonical SMILES: OC1CCN(CC1)C(=O)CC[C@H]1CN(CC[C@H]1N1CCN(CC1)c1ccccc1F)Cc1ccccc1Cl
• InChI: InChI=1S/C30H40ClFN4O2/c31-26-6-2-1-5-23(26)21-33-14-13-28(24(22-33)9-10-30(38)36-15-11-25(37)12-16-36)34-17-19-35(20-18-34)29-8-4-3-7-27(29)32/h1-8,24-25,28,37H,9-22H2/t24-,28+/m0/s1
• InChIKey: GJIFROBKZKIHLE-RBJSKKJNSA-N

名称和登记号

名称

• IUPAC标准名: 3-[(3S,4R)-1-[(2-chlorophenyl)methyl]-4-[4-(2-fluorophenyl)piperazin-1-yl]piperidin-3-yl]-1-(4-hydroxypiperidin-1-yl)propan-1-one
• IUPAC传统名: 3-[(3S,4R)-1-[(2-chlorophenyl)methyl]-4-[4-(2-fluorophenyl)piperazin-1-yl]piperidin-3-yl]-1-(4-hydroxypiperidin-1-yl)propan-1-one
• 别名: 1-(3-{(3S*,4R*)-1-(2-chlorobenzyl)-4-[4-(2-fluorophenyl)-1-piperazinyl]-3-piperidinyl}propanoyl)-4-piperidinol

理论计算性质

JChem

• Acid pKa: 15.177588
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.3357974
• LogD (pH = 7.4): 2.1460176
• Log P: 3.4331234
• 摩尔折射率: 152.2453 cm^3
• 极化性: 58.42966 Å^3
• 极化表面积: 50.26 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.59
• LOG S: -4.05
• 极化表面积: 50.26 Å^2
• 可自由旋转的化学键: 7