1-[4-(4-acetylphenyl)piperazin-1-yl]-3-[(3S,4R)-4-(dimethylamino)-1-(2,2-diphenylethyl)piperidin-3-yl]propan-1-one

• ChemBase编号: 848911
• 分子式: C36H46N4O2
• 平均质量: 566.77604
• 单一同位素质量: 566.36207673
• SMILES: N1(C(=O)CC[C@@H]2[C@@H](CCN(C2)CC(c2ccccc2)c2ccccc2)N(C)C)CCN(c2ccc(C(=O)C)cc2)CC1
• Canonical SMILES: CN([C@@H]1CCN(C[C@@H]1CCC(=O)N1CCN(CC1)c1ccc(cc1)C(=O)C)CC(c1ccccc1)c1ccccc1)C
• InChI: InChI=1S/C36H46N4O2/c1-28(41)29-14-17-33(18-15-29)39-22-24-40(25-23-39)36(42)19-16-32-26-38(21-20-35(32)37(2)3)27-34(30-10-6-4-7-11-30)31-12-8-5-9-13-31/h4-15,17-18,32,34-35H,16,19-27H2,1-3H3/t32-,35+/m0/s1
• InChIKey: LGEVMOWBQZTFIL-HJIQQCSTSA-N

名称和登记号

名称

• IUPAC标准名: 1-[4-(4-acetylphenyl)piperazin-1-yl]-3-[(3S,4R)-4-(dimethylamino)-1-(2,2-diphenylethyl)piperidin-3-yl]propan-1-one
• IUPAC传统名: 1-[4-(4-acetylphenyl)piperazin-1-yl]-3-[(3S,4R)-4-(dimethylamino)-1-(2,2-diphenylethyl)piperidin-3-yl]propan-1-one
• 别名: 1-[4-(4-{3-[(3S*,4R*)-4-(dimethylamino)-1-(2,2-diphenylethyl)-3-piperidinyl]propanoyl}-1-piperazinyl)phenyl]ethanone

理论计算性质

JChem

• Acid pKa: 16.563398
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -1.2359918
• LogD (pH = 7.4): 1.1017567
• Log P: 4.7134027
• 摩尔折射率: 173.2242 cm^3
• 极化性: 66.6248 Å^3
• 极化表面积: 47.1 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 3.14
• LOG S: -3.41
• 极化表面积: 47.1 Å^2
• 可自由旋转的化学键: 9