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

• ChemBase编号: 782009
• 分子式: C27H36ClFN4O
• 平均质量: 487.0523432
• 单一同位素质量: 486.25616769
• SMILES: N1(C(=O)CC[C@@H]2[C@@H](CCN(C2)Cc2cc(Cl)ccc2)N(C)C)CCN(c2ccc(cc2)F)CC1
• Canonical SMILES: CN([C@@H]1CCN(C[C@@H]1CCC(=O)N1CCN(CC1)c1ccc(cc1)F)Cc1cccc(c1)Cl)C
• InChI: InChI=1S/C27H36ClFN4O/c1-30(2)26-12-13-31(19-21-4-3-5-23(28)18-21)20-22(26)6-11-27(34)33-16-14-32(15-17-33)25-9-7-24(29)8-10-25/h3-5,7-10,18,22,26H,6,11-17,19-20H2,1-2H3/t22-,26+/m0/s1
• InChIKey: AFMZVCYDFHQLQU-BKMJKUGQSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.2984546
• LogD (pH = 7.4): 1.4834293
• Log P: 4.1150637
• 摩尔折射率: 138.521 cm^3
• 极化性: 53.00123 Å^3
• 极化表面积: 30.03 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.84
• LOG S: -4.66
• 极化表面积: 30.03 Å^2
• 可自由旋转的化学键: 6