1-[4-(4-acetylphenyl)piperazin-1-yl]-3-[(3S,4R)-4-(morpholin-4-yl)-1-(naphthalen-1-ylmethyl)piperidin-3-yl]propan-1-one

• ChemBase编号: 461532
• 分子式: C35H44N4O3
• 平均质量: 568.74886
• 单一同位素质量: 568.34134129
• SMILES: N1(C(=O)CC[C@@H]2[C@H](N3CCOCC3)CCN(C2)Cc2c3c(ccc2)cccc3)CCN(c2ccc(C(=O)C)cc2)CC1
• Canonical SMILES: O=C(N1CCN(CC1)c1ccc(cc1)C(=O)C)CC[C@H]1CN(CC[C@H]1N1CCOCC1)Cc1cccc2c1cccc2
• InChI: InChI=1S/C35H44N4O3/c1-27(40)28-9-12-32(13-10-28)37-17-19-39(20-18-37)35(41)14-11-31-26-36(16-15-34(31)38-21-23-42-24-22-38)25-30-7-4-6-29-5-2-3-8-33(29)30/h2-10,12-13,31,34H,11,14-26H2,1H3/t31-,34+/m0/s1
• InChIKey: RCIIYQMSYGHKNY-AFPLUKJUSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 16.563398
• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): -0.38574007
• LogD (pH = 7.4): 1.3950316
• Log P: 3.696941
• 摩尔折射率: 169.4273 cm^3
• 极化性: 66.406746 Å^3
• 极化表面积: 56.33 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 2.81
• LOG S: -2.44
• 极化表面积: 56.33 Å^2
• 可自由旋转的化学键: 8