N-[2-methyl-3-(pyrrolidin-1-yl)phenyl]-4-(pyrimidin-2-yloxy)piperidine-1-carboxamide

• ChemBase编号: 836807
• 分子式: C21H27N5O2
• 平均质量: 381.47138
• 单一同位素质量: 381.21647513
• SMILES: C(=O)(N1CCC(Oc2ncccn2)CC1)Nc1c(c(N2CCCC2)ccc1)C
• Canonical SMILES: O=C(N1CCC(CC1)Oc1ncccn1)Nc1cccc(c1C)N1CCCC1
• InChI: InChI=1S/C21H27N5O2/c1-16-18(6-4-7-19(16)25-12-2-3-13-25)24-21(27)26-14-8-17(9-15-26)28-20-22-10-5-11-23-20/h4-7,10-11,17H,2-3,8-9,12-15H2,1H3,(H,24,27)
• InChIKey: AKIWZMWQTZIDDU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-methyl-3-(pyrrolidin-1-yl)phenyl]-4-(pyrimidin-2-yloxy)piperidine-1-carboxamide
• IUPAC传统名: N-[2-methyl-3-(pyrrolidin-1-yl)phenyl]-4-(pyrimidin-2-yloxy)piperidine-1-carboxamide
• 别名: N-(2-methyl-3-pyrrolidin-1-ylphenyl)-4-(pyrimidin-2-yloxy)piperidine-1-carboxamide

理论计算性质

JChem

• Acid pKa: 13.4980135
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.704693
• LogD (pH = 7.4): 2.758777
• Log P: 2.7595124
• 摩尔折射率: 110.9964 cm^3
• 极化性: 41.01952 Å^3
• 极化表面积: 70.59 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: 2.4
• LOG S: -4.03
• 极化表面积: 70.59 Å^2
• 可自由旋转的化学键: 4