(1-{5-[4-(2-phenylethyl)piperidine-1-carbonyl]pyridin-2-yl}pyrrolidin-3-yl)methanol

• ChemBase编号: 500482
• 分子式: C24H31N3O2
• 平均质量: 393.52184
• 单一同位素质量: 393.24162725
• SMILES: C(=O)(N1CCC(CC1)CCc1ccccc1)c1cnc(N2CC(CC2)CO)cc1
• Canonical SMILES: OCC1CCN(C1)c1ccc(cn1)C(=O)N1CCC(CC1)CCc1ccccc1
• InChI: InChI=1S/C24H31N3O2/c28-18-21-12-15-27(17-21)23-9-8-22(16-25-23)24(29)26-13-10-20(11-14-26)7-6-19-4-2-1-3-5-19/h1-5,8-9,16,20-21,28H,6-7,10-15,17-18H2
• InChIKey: POMGAWLNPJPFSN-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.428478
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.205266
• LogD (pH = 7.4): 3.2908256
• Log P: 3.2920423
• 摩尔折射率: 117.3451 cm^3
• 极化性: 44.180466 Å^3
• 极化表面积: 56.67 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.44
• LOG S: -4.15
• 极化表面积: 56.67 Å^2
• 可自由旋转的化学键: 6