2-[4-(5-methylpyridin-2-yl)-4-(pyrrolidin-1-ylmethyl)piperidine-1-carbonyl]phenol

• ChemBase编号: 538842
• 分子式: C23H29N3O2
• 平均质量: 379.49526
• 单一同位素质量: 379.22597718
• SMILES: C(=O)(c1c(O)cccc1)N1CCC(c2ncc(cc2)C)(CN2CCCC2)CC1
• Canonical SMILES: Cc1ccc(nc1)C1(CCN(CC1)C(=O)c1ccccc1O)CN1CCCC1
• InChI: InChI=1S/C23H29N3O2/c1-18-8-9-21(24-16-18)23(17-25-12-4-5-13-25)10-14-26(15-11-23)22(28)19-6-2-3-7-20(19)27/h2-3,6-9,16,27H,4-5,10-15,17H2,1H3
• InChIKey: YQFGZCHUSKWOAV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[4-(5-methylpyridin-2-yl)-4-(pyrrolidin-1-ylmethyl)piperidine-1-carbonyl]phenol
• IUPAC传统名: 2-[4-(5-methylpyridin-2-yl)-4-(pyrrolidin-1-ylmethyl)piperidine-1-carbonyl]phenol
• 别名: 2-{[4-(5-methylpyridin-2-yl)-4-(pyrrolidin-1-ylmethyl)piperidin-1-yl]carbonyl}phenol

理论计算性质

JChem

• Acid pKa: 8.136738
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.48756036
• LogD (pH = 7.4): 2.0066795
• Log P: 2.5910895
• 摩尔折射率: 111.7262 cm^3
• 极化性: 42.710163 Å^3
• 极化表面积: 56.67 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.46
• LOG S: -3.49
• 极化表面积: 56.67 Å^2
• 可自由旋转的化学键: 4