[3-({1-[4-(piperidine-1-carbonyl)pyridin-2-yl]pyrrolidin-3-yl}methyl)phenyl]methanol

• ChemBase编号: 561784
• 分子式: C23H29N3O2
• 平均质量: 379.49526
• 单一同位素质量: 379.22597718
• SMILES: N1(c2cc(C(=O)N3CCCCC3)ccn2)CC(Cc2cc(CO)ccc2)CC1
• Canonical SMILES: OCc1cccc(c1)CC1CCN(C1)c1nccc(c1)C(=O)N1CCCCC1
• InChI: InChI=1S/C23H29N3O2/c27-17-20-6-4-5-18(14-20)13-19-8-12-26(16-19)22-15-21(7-9-24-22)23(28)25-10-2-1-3-11-25/h4-7,9,14-15,19,27H,1-3,8,10-13,16-17H2
• InChIKey: DRRKMQWXYFMEIR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [3-({1-[4-(piperidine-1-carbonyl)pyridin-2-yl]pyrrolidin-3-yl}methyl)phenyl]methanol
• IUPAC传统名: [3-({1-[4-(piperidine-1-carbonyl)pyridin-2-yl]pyrrolidin-3-yl}methyl)phenyl]methanol
• 别名: [3-({1-[4-(piperidin-1-ylcarbonyl)pyridin-2-yl]pyrrolidin-3-yl}methyl)phenyl]methanol

理论计算性质

JChem

• Acid pKa: 15.043483
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.132402
• LogD (pH = 7.4): 3.1874738
• Log P: 3.1882265
• 摩尔折射率: 113.1815 cm^3
• 极化性: 42.33166 Å^3
• 极化表面积: 56.67 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: 3
• 质子供体: 1
• Log P: 1.84
• LOG S: -3.54
• 极化表面积: 56.67 Å^2
• 可自由旋转的化学键: 5