1-(3-hydroxypyrrolidin-1-yl)-3-[4-(3-methylphenyl)piperazin-1-yl]propan-1-one

• ChemBase编号: 838692
• 分子式: C18H27N3O2
• 平均质量: 317.42588
• 单一同位素质量: 317.21032712
• SMILES: N1(C(=O)CCN2CCN(c3cc(ccc3)C)CC2)CC(CC1)O
• Canonical SMILES: OC1CCN(C1)C(=O)CCN1CCN(CC1)c1cccc(c1)C
• InChI: InChI=1S/C18H27N3O2/c1-15-3-2-4-16(13-15)20-11-9-19(10-12-20)7-6-18(23)21-8-5-17(22)14-21/h2-4,13,17,22H,5-12,14H2,1H3
• InChIKey: LKFVYUVCWZSXJH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(3-hydroxypyrrolidin-1-yl)-3-[4-(3-methylphenyl)piperazin-1-yl]propan-1-one
• IUPAC传统名: 1-(3-hydroxypyrrolidin-1-yl)-3-[4-(3-methylphenyl)piperazin-1-yl]propan-1-one
• 别名: 1-{3-[4-(3-methylphenyl)-1-piperazinyl]propanoyl}-3-pyrrolidinol

理论计算性质

JChem

• Acid pKa: 14.827514
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.5234886
• LogD (pH = 7.4): 0.24941824
• Log P: 1.0553361
• 摩尔折射率: 92.8364 cm^3
• 极化性: 35.3863 Å^3
• 极化表面积: 47.02 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: 3
• 质子供体: 1
• Log P: 0.95
• LOG S: -2.33
• 极化表面积: 47.02 Å^2
• 可自由旋转的化学键: 4