4-[2-(1-{[2-(pyridin-2-yl)pyrimidin-5-yl]methyl}piperidin-2-yl)ethyl]morpholine

• ChemBase编号: 762762
• 分子式: C21H29N5O
• 平均质量: 367.48786
• 单一同位素质量: 367.23721057
• SMILES: N1(Cc2cnc(nc2)c2ncccc2)C(CCN2CCOCC2)CCCC1
• Canonical SMILES: O1CCN(CC1)CCC1CCCCN1Cc1cnc(nc1)c1ccccn1
• InChI: InChI=1S/C21H29N5O/c1-3-8-22-20(6-1)21-23-15-18(16-24-21)17-26-9-4-2-5-19(26)7-10-25-11-13-27-14-12-25/h1,3,6,8,15-16,19H,2,4-5,7,9-14,17H2
• InChIKey: OTVSZSOHRCLSOD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[2-(1-{[2-(pyridin-2-yl)pyrimidin-5-yl]methyl}piperidin-2-yl)ethyl]morpholine
• IUPAC传统名: 4-[2-(1-{[2-(pyridin-2-yl)pyrimidin-5-yl]methyl}piperidin-2-yl)ethyl]morpholine
• 别名: 4-[2-(1-{[2-(2-pyridinyl)-5-pyrimidinyl]methyl}-2-piperidinyl)ethyl]morpholine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): -1.705292
• LogD (pH = 7.4): 0.55780625
• Log P: 2.1207438
• 摩尔折射率: 117.9184 cm^3
• 极化性: 42.32138 Å^3
• 极化表面积: 54.38 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 1.48
• LOG S: -2.13
• 极化表面积: 54.38 Å^2
• 可自由旋转的化学键: 6