1-{1-[1-(4-hydroxyphenyl)propan-2-yl]piperidin-4-yl}-N-(pyridin-3-ylmethyl)piperidine-4-carboxamide

• ChemBase编号: 649628
• 分子式: C26H36N4O2
• 平均质量: 436.58964
• 单一同位素质量: 436.28382641
• SMILES: N1(C(Cc2ccc(cc2)O)C)CCC(N2CCC(C(=O)NCc3cnccc3)CC2)CC1
• Canonical SMILES: O=C(C1CCN(CC1)C1CCN(CC1)C(Cc1ccc(cc1)O)C)NCc1cccnc1
• InChI: InChI=1S/C26H36N4O2/c1-20(17-21-4-6-25(31)7-5-21)29-15-10-24(11-16-29)30-13-8-23(9-14-30)26(32)28-19-22-3-2-12-27-18-22/h2-7,12,18,20,23-24,31H,8-11,13-17,19H2,1H3,(H,28,32)
• InChIKey: HCEQSUJHFUAORF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{1-[1-(4-hydroxyphenyl)propan-2-yl]piperidin-4-yl}-N-(pyridin-3-ylmethyl)piperidine-4-carboxamide
• IUPAC传统名: 1-{1-[1-(4-hydroxyphenyl)propan-2-yl]piperidin-4-yl}-N-(pyridin-3-ylmethyl)piperidine-4-carboxamide
• 别名: 1'-[2-(4-hydroxyphenyl)-1-methylethyl]-N-(3-pyridinylmethyl)-1,4'-bipiperidine-4-carboxamide

理论计算性质

JChem

• Acid pKa: 10.475838
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -3.1391377
• LogD (pH = 7.4): -0.5002541
• Log P: 1.8432186
• 摩尔折射率: 128.763 cm^3
• 极化性: 49.981438 Å^3
• 极化表面积: 68.7 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 1.22
• LOG S: -3.03
• 极化表面积: 68.7 Å^2
• 可自由旋转的化学键: 7