3-cyclohexyl-1-[(3R,4R)-3-hydroxy-4-[4-(2-phenylethyl)piperazin-1-yl]piperidin-1-yl]propan-1-one

• ChemBase编号: 647326
• 分子式: C26H41N3O2
• 平均质量: 427.62264
• 单一同位素质量: 427.31987757
• SMILES: N1(C(=O)CCC2CCCCC2)C[C@H]([C@H](N2CCN(CC2)CCc2ccccc2)CC1)O
• Canonical SMILES: O[C@@H]1CN(CC[C@H]1N1CCN(CC1)CCc1ccccc1)C(=O)CCC1CCCCC1
• InChI: InChI=1S/C26H41N3O2/c30-25-21-29(26(31)12-11-22-7-3-1-4-8-22)16-14-24(25)28-19-17-27(18-20-28)15-13-23-9-5-2-6-10-23/h2,5-6,9-10,22,24-25,30H,1,3-4,7-8,11-21H2/t24-,25-/m1/s1
• InChIKey: AQZZGDPFMPFGPV-JWQCQUIFSA-N

名称和登记号

名称

• IUPAC标准名: 3-cyclohexyl-1-[(3R,4R)-3-hydroxy-4-[4-(2-phenylethyl)piperazin-1-yl]piperidin-1-yl]propan-1-one
• IUPAC传统名: 3-cyclohexyl-1-[(3R,4R)-3-hydroxy-4-[4-(2-phenylethyl)piperazin-1-yl]piperidin-1-yl]propan-1-one
• 别名: (3R*,4R*)-1-(3-cyclohexylpropanoyl)-4-[4-(2-phenylethyl)-1-piperazinyl]-3-piperidinol

理论计算性质

JChem

• Acid pKa: 14.204876
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.5149396
• LogD (pH = 7.4): 2.273319
• Log P: 3.3605015
• 摩尔折射率: 126.6035 cm^3
• 极化性: 49.78783 Å^3
• 极化表面积: 47.02 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: 4
• 质子供体: 1
• Log P: 3.08
• LOG S: -3.26
• 极化表面积: 47.02 Å^2
• 可自由旋转的化学键: 7