3-[methyl({5-[4-(2-phenylethyl)piperidine-1-carbonyl]pyridin-2-yl})amino]propan-1-ol

• ChemBase编号: 605588
• 分子式: C23H31N3O2
• 平均质量: 381.51114
• 单一同位素质量: 381.24162725
• SMILES: C(=O)(N1CCC(CC1)CCc1ccccc1)c1cnc(N(CCCO)C)cc1
• Canonical SMILES: OCCCN(c1ccc(cn1)C(=O)N1CCC(CC1)CCc1ccccc1)C
• InChI: InChI=1S/C23H31N3O2/c1-25(14-5-17-27)22-11-10-21(18-24-22)23(28)26-15-12-20(13-16-26)9-8-19-6-3-2-4-7-19/h2-4,6-7,10-11,18,20,27H,5,8-9,12-17H2,1H3
• InChIKey: LBOBKKBRHCRYOF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[methyl({5-[4-(2-phenylethyl)piperidine-1-carbonyl]pyridin-2-yl})amino]propan-1-ol
• IUPAC传统名: 3-[methyl({5-[4-(2-phenylethyl)piperidine-1-carbonyl]pyridin-2-yl})amino]propan-1-ol
• 别名: 3-[methyl(5-{[4-(2-phenylethyl)piperidin-1-yl]carbonyl}pyridin-2-yl)amino]propan-1-ol

理论计算性质

JChem

• Acid pKa: 15.932604
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.1925905
• LogD (pH = 7.4): 3.2849271
• Log P: 3.2862515
• 摩尔折射率: 114.6603 cm^3
• 极化性: 43.068207 Å^3
• 极化表面积: 56.67 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 3.07
• LOG S: -4.6
• 极化表面积: 56.67 Å^2
• 可自由旋转的化学键: 8