4-phenyl-N-(3-{4-[4-(pyridin-4-ylmethyl)piperazin-1-yl]piperidin-1-yl}phenyl)butanamide

• ChemBase编号: 552802
• 分子式: C31H39N5O
• 平均质量: 497.67426
• 单一同位素质量: 497.31546089
• SMILES: N1(c2cc(NC(=O)CCCc3ccccc3)ccc2)CCC(N2CCN(Cc3ccncc3)CC2)CC1
• Canonical SMILES: O=C(Nc1cccc(c1)N1CCC(CC1)N1CCN(CC1)Cc1ccncc1)CCCc1ccccc1
• InChI: InChI=1S/C31H39N5O/c37-31(11-4-8-26-6-2-1-3-7-26)33-28-9-5-10-30(24-28)35-18-14-29(15-19-35)36-22-20-34(21-23-36)25-27-12-16-32-17-13-27/h1-3,5-7,9-10,12-13,16-17,24,29H,4,8,11,14-15,18-23,25H2,(H,33,37)
• InChIKey: LQKKQNXOBKSXJV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-phenyl-N-(3-{4-[4-(pyridin-4-ylmethyl)piperazin-1-yl]piperidin-1-yl}phenyl)butanamide
• IUPAC传统名: 4-phenyl-N-(3-{4-[4-(pyridin-4-ylmethyl)piperazin-1-yl]piperidin-1-yl}phenyl)butanamide
• 别名: 4-phenyl-N-(3-{4-[4-(4-pyridinylmethyl)-1-piperazinyl]-1-piperidinyl}phenyl)butanamide

理论计算性质

JChem

• Acid pKa: 14.105551
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.4243125
• LogD (pH = 7.4): 3.1644726
• Log P: 4.4232035
• 摩尔折射率: 153.2304 cm^3
• 极化性: 58.367558 Å^3
• 极化表面积: 51.71 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 4.54
• LOG S: -5.72
• 极化表面积: 51.71 Å^2
• 可自由旋转的化学键: 9