1-(4-benzylpiperazin-1-yl)-3-{1-[3-(pyridin-3-yl)propanoyl]piperidin-3-yl}propan-1-one

• ChemBase编号: 679304
• 分子式: C27H36N4O2
• 平均质量: 448.60034
• 单一同位素质量: 448.28382641
• SMILES: N1(C(=O)CCc2cnccc2)CC(CCC(=O)N2CCN(Cc3ccccc3)CC2)CCC1
• Canonical SMILES: O=C(N1CCN(CC1)Cc1ccccc1)CCC1CCCN(C1)C(=O)CCc1cccnc1
• InChI: InChI=1S/C27H36N4O2/c32-26(30-18-16-29(17-19-30)21-24-6-2-1-3-7-24)13-11-25-9-5-15-31(22-25)27(33)12-10-23-8-4-14-28-20-23/h1-4,6-8,14,20,25H,5,9-13,15-19,21-22H2
• InChIKey: HJNRDBABTADXPW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(4-benzylpiperazin-1-yl)-3-{1-[3-(pyridin-3-yl)propanoyl]piperidin-3-yl}propan-1-one
• IUPAC传统名: 1-(4-benzylpiperazin-1-yl)-3-{1-[3-(pyridin-3-yl)propanoyl]piperidin-3-yl}propan-1-one
• 别名: 1-benzyl-4-(3-{1-[3-(3-pyridinyl)propanoyl]-3-piperidinyl}propanoyl)piperazine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.76980597
• LogD (pH = 7.4): 2.294248
• Log P: 2.4745367
• 摩尔折射率: 131.1846 cm^3
• 极化性: 50.97565 Å^3
• 极化表面积: 56.75 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 1.88
• LOG S: -2.97
• 极化表面积: 56.75 Å^2
• 可自由旋转的化学键: 8