(1-{1-[1-(pyridin-3-ylmethyl)piperidin-4-yl]piperidine-3-carbonyl}piperidin-4-yl)methanol

• ChemBase编号: 566334
• 分子式: C23H36N4O2
• 平均质量: 400.55754
• 单一同位素质量: 400.28382641
• SMILES: C(=O)(C1CN(C2CCN(Cc3cnccc3)CC2)CCC1)N1CCC(CC1)CO
• Canonical SMILES: OCC1CCN(CC1)C(=O)C1CCCN(C1)C1CCN(CC1)Cc1cccnc1
• InChI: InChI=1S/C23H36N4O2/c28-18-19-5-13-26(14-6-19)23(29)21-4-2-10-27(17-21)22-7-11-25(12-8-22)16-20-3-1-9-24-15-20/h1,3,9,15,19,21-22,28H,2,4-8,10-14,16-18H2
• InChIKey: LFMRRHOKSAYGKQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: (1-{1-[1-(pyridin-3-ylmethyl)piperidin-4-yl]piperidine-3-carbonyl}piperidin-4-yl)methanol
• IUPAC传统名: (1-{1-[1-(pyridin-3-ylmethyl)piperidin-4-yl]piperidine-3-carbonyl}piperidin-4-yl)methanol
• 别名: (1-{[1'-(pyridin-3-ylmethyl)-1,4'-bipiperidin-3-yl]carbonyl}piperidin-4-yl)methanol

理论计算性质

JChem

• Acid pKa: 15.46715
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -4.229407
• LogD (pH = 7.4): -2.3027492
• Log P: 0.37186426
• 摩尔折射率: 116.2807 cm^3
• 极化性: 45.269222 Å^3
• 极化表面积: 59.91 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 0.73
• LOG S: -1.44
• 极化表面积: 59.91 Å^2
• 可自由旋转的化学键: 5