1-[4-(3-hydroxyphenyl)piperidin-1-yl]-2-(pyridin-3-yl)-2-(pyrrolidin-1-yl)ethan-1-one

• ChemBase编号: 733126
• 分子式: C22H27N3O2
• 平均质量: 365.46868
• 单一同位素质量: 365.21032712
• SMILES: C(=O)(N1CCC(c2cc(O)ccc2)CC1)C(N1CCCC1)c1cnccc1
• Canonical SMILES: Oc1cccc(c1)C1CCN(CC1)C(=O)C(c1cccnc1)N1CCCC1
• InChI: InChI=1S/C22H27N3O2/c26-20-7-3-5-18(15-20)17-8-13-25(14-9-17)22(27)21(24-11-1-2-12-24)19-6-4-10-23-16-19/h3-7,10,15-17,21,26H,1-2,8-9,11-14H2
• InChIKey: XTQWBITTXZMKIV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[4-(3-hydroxyphenyl)piperidin-1-yl]-2-(pyridin-3-yl)-2-(pyrrolidin-1-yl)ethan-1-one
• IUPAC传统名: 1-[4-(3-hydroxyphenyl)piperidin-1-yl]-2-(pyridin-3-yl)-2-(pyrrolidin-1-yl)ethanone
• 别名: 3-{1-[3-pyridinyl(1-pyrrolidinyl)acetyl]-4-piperidinyl}phenol

理论计算性质

JChem

• Acid pKa: 9.459469
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.40932983
• LogD (pH = 7.4): 2.0430646
• Log P: 2.2665923
• 摩尔折射率: 106.1968 cm^3
• 极化性: 41.15784 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: 2.29
• LOG S: -1.94
• 极化表面积: 56.67 Å^2
• 可自由旋转的化学键: 4