[1-(4-{4-[4-(pyridin-3-ylmethyl)piperazin-1-yl]piperidin-1-yl}benzoyl)piperidin-3-yl]methanol

• ChemBase编号: 365282
• 分子式: C28H39N5O2
• 平均质量: 477.64156
• 单一同位素质量: 477.31037551
• SMILES: N1(C(=O)c2ccc(N3CCC(N4CCN(Cc5cnccc5)CC4)CC3)cc2)CC(CO)CCC1
• Canonical SMILES: OCC1CCCN(C1)C(=O)c1ccc(cc1)N1CCC(CC1)N1CCN(CC1)Cc1cccnc1
• InChI: InChI=1S/C28H39N5O2/c34-22-24-4-2-12-33(21-24)28(35)25-5-7-26(8-6-25)31-13-9-27(10-14-31)32-17-15-30(16-18-32)20-23-3-1-11-29-19-23/h1,3,5-8,11,19,24,27,34H,2,4,9-10,12-18,20-22H2
• InChIKey: NHPWSFMMSRQIRK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.430613
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -1.3662635
• LogD (pH = 7.4): 0.3734444
• Log P: 1.5802256
• 摩尔折射率: 141.7588 cm^3
• 极化性: 53.944065 Å^3
• 极化表面积: 63.15 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.54
• LOG S: -3.66
• 极化表面积: 63.15 Å^2
• 可自由旋转的化学键: 6