2-({1-[1-(pyridin-2-yl)piperidine-3-carbonyl]piperidin-4-yl}oxy)pyrimidine

• ChemBase编号: 574631
• 分子式: C20H25N5O2
• 平均质量: 367.4448
• 单一同位素质量: 367.20082507
• SMILES: C(=O)(C1CN(c2ncccc2)CCC1)N1CCC(Oc2ncccn2)CC1
• Canonical SMILES: O=C(C1CCCN(C1)c1ccccn1)N1CCC(CC1)Oc1ncccn1
• InChI: InChI=1S/C20H25N5O2/c26-19(16-5-3-12-25(15-16)18-6-1-2-9-21-18)24-13-7-17(8-14-24)27-20-22-10-4-11-23-20/h1-2,4,6,9-11,16-17H,3,5,7-8,12-15H2
• InChIKey: WOPVJIAPXMUUCM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-({1-[1-(pyridin-2-yl)piperidine-3-carbonyl]piperidin-4-yl}oxy)pyrimidine
• IUPAC传统名: 2-({1-[1-(pyridin-2-yl)piperidine-3-carbonyl]piperidin-4-yl}oxy)pyrimidine
• 别名: 2-({1-[(1-pyridin-2-ylpiperidin-3-yl)carbonyl]piperidin-4-yl}oxy)pyrimidine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 0.85525763
• LogD (pH = 7.4): 1.6913056
• Log P: 1.7349893
• 摩尔折射率: 103.0812 cm^3
• 极化性: 39.07997 Å^3
• 极化表面积: 71.45 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: 5
• 质子供体: 0
• Log P: 1.37
• LOG S: -3.05
• 极化表面积: 71.45 Å^2
• 可自由旋转的化学键: 4