N-{3-[4-(4-cyclohexylpiperazin-1-yl)piperidin-1-yl]phenyl}-4-phenylbutanamide

• ChemBase编号: 382872
• 分子式: C31H44N4O
• 平均质量: 488.70726
• 单一同位素质量: 488.35151205
• SMILES: N1(c2cc(NC(=O)CCCc3ccccc3)ccc2)CCC(N2CCN(CC2)C2CCCCC2)CC1
• Canonical SMILES: O=C(Nc1cccc(c1)N1CCC(CC1)N1CCN(CC1)C1CCCCC1)CCCc1ccccc1
• InChI: InChI=1S/C31H44N4O/c36-31(16-7-11-26-9-3-1-4-10-26)32-27-12-8-15-30(25-27)33-19-17-29(18-20-33)35-23-21-34(22-24-35)28-13-5-2-6-14-28/h1,3-4,8-10,12,15,25,28-29H,2,5-7,11,13-14,16-24H2,(H,32,36)
• InChIKey: RJPYYRBEVIQFTN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{3-[4-(4-cyclohexylpiperazin-1-yl)piperidin-1-yl]phenyl}-4-phenylbutanamide
• IUPAC传统名: N-{3-[4-(4-cyclohexylpiperazin-1-yl)piperidin-1-yl]phenyl}-4-phenylbutanamide
• 别名: N-{3-[4-(4-cyclohexyl-1-piperazinyl)-1-piperidinyl]phenyl}-4-phenylbutanamide

理论计算性质

JChem

• Acid pKa: 14.105557
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.358761
• LogD (pH = 7.4): 3.781379
• Log P: 5.7156734
• 摩尔折射率: 151.7889 cm^3
• 极化性: 58.160275 Å^3
• 极化表面积: 38.82 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: 3
• 质子供体: 1
• Log P: 4.76
• LOG S: -6.72
• 极化表面积: 38.82 Å^2
• 可自由旋转的化学键: 8