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

• ChemBase编号: 499146
• 分子式: C29H38ClFN4O2
• 平均质量: 529.0890232
• 单一同位素质量: 528.26673238
• SMILES: N1(C(=O)CC[C@@H]2[C@H](N3CCOCC3)CCN(C2)Cc2ccc(Cl)cc2)CCN(c2ccc(cc2)F)CC1
• Canonical SMILES: Fc1ccc(cc1)N1CCN(CC1)C(=O)CC[C@H]1CN(CC[C@H]1N1CCOCC1)Cc1ccc(cc1)Cl
• InChI: InChI=1S/C29H38ClFN4O2/c30-25-4-1-23(2-5-25)21-32-12-11-28(34-17-19-37-20-18-34)24(22-32)3-10-29(36)35-15-13-33(14-16-35)27-8-6-26(31)7-9-27/h1-2,4-9,24,28H,3,10-22H2/t24-,28+/m0/s1
• InChIKey: YDJFNYASBAVWDL-RBJSKKJNSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.4419676
• LogD (pH = 7.4): 2.7738402
• Log P: 3.8965633
• 摩尔折射率: 147.5955 cm^3
• 极化性: 56.656723 Å^3
• 极化表面积: 39.26 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: 0
• Log P: 2.91
• LOG S: -3.44
• 极化表面积: 39.26 Å^2
• 可自由旋转的化学键: 7