4-(4-hydroxypiperidine-1-carbonyl)-1-(pyridin-4-ylmethyl)pyrrolidin-2-one

• ChemBase编号: 755335
• 分子式: C16H21N3O3
• 平均质量: 303.35624
• 单一同位素质量: 303.15829155
• SMILES: C1(C(=O)N2CCC(CC2)O)CN(C(=O)C1)Cc1ccncc1
• Canonical SMILES: OC1CCN(CC1)C(=O)C1CC(=O)N(C1)Cc1ccncc1
• InChI: InChI=1S/C16H21N3O3/c20-14-3-7-18(8-4-14)16(22)13-9-15(21)19(11-13)10-12-1-5-17-6-2-12/h1-2,5-6,13-14,20H,3-4,7-11H2
• InChIKey: IDTQKUWBFBNEFJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(4-hydroxypiperidine-1-carbonyl)-1-(pyridin-4-ylmethyl)pyrrolidin-2-one
• IUPAC传统名: 4-(4-hydroxypiperidine-1-carbonyl)-1-(pyridin-4-ylmethyl)pyrrolidin-2-one
• 别名: 4-[(4-hydroxy-1-piperidinyl)carbonyl]-1-(4-pyridinylmethyl)-2-pyrrolidinone

理论计算性质

JChem

• Acid pKa: 15.177588
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.6216155
• LogD (pH = 7.4): -1.5136311
• Log P: -1.5120114
• 摩尔折射率: 81.0361 cm^3
• 极化性: 31.297173 Å^3
• 极化表面积: 73.74 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: -1.36
• LOG S: -0.26
• 极化表面积: 73.74 Å^2
• 可自由旋转的化学键: 3