4-[4-(2-methylphenoxy)piperidine-1-carbonyl]-1-(pyridin-2-ylmethyl)pyrrolidin-2-one

• ChemBase编号: 559957
• 分子式: C23H27N3O3
• 平均质量: 393.47878
• 单一同位素质量: 393.20524174
• SMILES: C1(C(=O)N2CCC(Oc3c(C)cccc3)CC2)CN(C(=O)C1)Cc1ncccc1
• Canonical SMILES: O=C(C1CC(=O)N(C1)Cc1ccccn1)N1CCC(CC1)Oc1ccccc1C
• InChI: InChI=1S/C23H27N3O3/c1-17-6-2-3-8-21(17)29-20-9-12-25(13-10-20)23(28)18-14-22(27)26(15-18)16-19-7-4-5-11-24-19/h2-8,11,18,20H,9-10,12-16H2,1H3
• InChIKey: HMADVMLQJJOZML-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.399347
• LogD (pH = 7.4): 1.4168059
• Log P: 1.4170334
• 摩尔折射率: 109.815 cm^3
• 极化性: 42.682686 Å^3
• 极化表面积: 62.74 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: 4
• 质子供体: 0
• Log P: 1.81
• LOG S: -2.31
• 极化表面积: 62.74 Å^2
• 可自由旋转的化学键: 5