3-[(3S,4R)-1-benzyl-4-[4-(2-methoxyphenyl)piperazin-1-yl]piperidin-3-yl]-1-(piperidin-1-yl)propan-1-one

• ChemBase编号: 395642
• 分子式: C31H44N4O2
• 平均质量: 504.70666
• 单一同位素质量: 504.34642667
• SMILES: N1([C@H]2[C@H](CN(CC2)Cc2ccccc2)CCC(=O)N2CCCCC2)CCN(c2c(OC)cccc2)CC1
• Canonical SMILES: COc1ccccc1N1CCN(CC1)[C@@H]1CCN(C[C@@H]1CCC(=O)N1CCCCC1)Cc1ccccc1
• InChI: InChI=1S/C31H44N4O2/c1-37-30-13-7-6-12-29(30)34-22-20-33(21-23-34)28-16-19-32(24-26-10-4-2-5-11-26)25-27(28)14-15-31(36)35-17-8-3-9-18-35/h2,4-7,10-13,27-28H,3,8-9,14-25H2,1H3/t27-,28+/m0/s1
• InChIKey: YCXYHKUIPGPNJK-WUFINQPMSA-N

名称和登记号

名称

• IUPAC标准名: 3-[(3S,4R)-1-benzyl-4-[4-(2-methoxyphenyl)piperazin-1-yl]piperidin-3-yl]-1-(piperidin-1-yl)propan-1-one
• IUPAC传统名: 3-[(3S,4R)-1-benzyl-4-[4-(2-methoxyphenyl)piperazin-1-yl]piperidin-3-yl]-1-(piperidin-1-yl)propan-1-one
• 别名: 1-{(3S*,4R*)-1-benzyl-3-[3-oxo-3-(1-piperidinyl)propyl]-4-piperidinyl}-4-(2-methoxyphenyl)piperazine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -0.42461008
• LogD (pH = 7.4): 2.1466098
• Log P: 4.061012
• 摩尔折射率: 152.105 cm^3
• 极化性: 58.824203 Å^3
• 极化表面积: 39.26 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: 4
• 质子供体: 0
• Log P: 2.94
• LOG S: -4.44
• 极化表面积: 39.26 Å^2
• 可自由旋转的化学键: 7