(3-{[1-(1-cyclobutanecarbonylpiperidin-4-yl)pyrrolidin-3-yl]methyl}phenyl)methanol

• ChemBase编号: 685086
• 分子式: C22H32N2O2
• 平均质量: 356.50168
• 单一同位素质量: 356.24637827
• SMILES: N1(C2CCN(C(=O)C3CCC3)CC2)CC(Cc2cc(CO)ccc2)CC1
• Canonical SMILES: OCc1cccc(c1)CC1CCN(C1)C1CCN(CC1)C(=O)C1CCC1
• InChI: InChI=1S/C22H32N2O2/c25-16-19-4-1-3-17(14-19)13-18-7-10-24(15-18)21-8-11-23(12-9-21)22(26)20-5-2-6-20/h1,3-4,14,18,20-21,25H,2,5-13,15-16H2
• InChIKey: VPSJDUAZNOJHNR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: (3-{[1-(1-cyclobutanecarbonylpiperidin-4-yl)pyrrolidin-3-yl]methyl}phenyl)methanol
• IUPAC传统名: (3-{[1-(1-cyclobutanecarbonylpiperidin-4-yl)pyrrolidin-3-yl]methyl}phenyl)methanol
• 别名: [3-({1-[1-(cyclobutylcarbonyl)-4-piperidinyl]-3-pyrrolidinyl}methyl)phenyl]methanol

理论计算性质

JChem

• Acid pKa: 15.043494
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -1.2025164
• LogD (pH = 7.4): -0.23313609
• Log P: 2.250028
• 摩尔折射率: 105.2351 cm^3
• 极化性: 40.881435 Å^3
• 极化表面积: 43.78 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: 2.54
• LOG S: -3.97
• 极化表面积: 43.78 Å^2
• 可自由旋转的化学键: 5