5-{3-[2-(3-methoxyphenyl)ethyl]piperidine-1-carbonyl}-4-propylpyrimidine

• ChemBase编号: 657462
• 分子式: C22H29N3O2
• 平均质量: 367.48456
• 单一同位素质量: 367.22597718
• SMILES: C(=O)(N1CC(CCc2cc(OC)ccc2)CCC1)c1c(ncnc1)CCC
• Canonical SMILES: CCCc1ncncc1C(=O)N1CCCC(C1)CCc1cccc(c1)OC
• InChI: InChI=1S/C22H29N3O2/c1-3-6-21-20(14-23-16-24-21)22(26)25-12-5-8-18(15-25)11-10-17-7-4-9-19(13-17)27-2/h4,7,9,13-14,16,18H,3,5-6,8,10-12,15H2,1-2H3
• InChIKey: NTSHEVUVNRSOGW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-{3-[2-(3-methoxyphenyl)ethyl]piperidine-1-carbonyl}-4-propylpyrimidine
• IUPAC传统名: 5-{3-[2-(3-methoxyphenyl)ethyl]piperidine-1-carbonyl}-4-propylpyrimidine
• 别名: 5-({3-[2-(3-methoxyphenyl)ethyl]-1-piperidinyl}carbonyl)-4-propylpyrimidine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.7047956
• LogD (pH = 7.4): 3.7048113
• Log P: 3.7048116
• 摩尔折射率: 107.7873 cm^3
• 极化性: 41.01823 Å^3
• 极化表面积: 55.32 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 3.33
• LOG S: -4.72
• 极化表面积: 55.32 Å^2
• 可自由旋转的化学键: 7