4-(4-methylphenoxy)-1-(1-methylpiperidine-2-carbonyl)piperidine

• ChemBase编号: 848044
• 分子式: C19H28N2O2
• 平均质量: 316.43782
• 单一同位素质量: 316.21507815
• SMILES: C(=O)(N1CCC(CC1)Oc1ccc(cc1)C)C1N(C)CCCC1
• Canonical SMILES: CN1CCCCC1C(=O)N1CCC(CC1)Oc1ccc(cc1)C
• InChI: InChI=1S/C19H28N2O2/c1-15-6-8-16(9-7-15)23-17-10-13-21(14-11-17)19(22)18-5-3-4-12-20(18)2/h6-9,17-18H,3-5,10-14H2,1-2H3
• InChIKey: PBPXOCZSXVOXIT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(4-methylphenoxy)-1-(1-methylpiperidine-2-carbonyl)piperidine
• IUPAC传统名: 4-(4-methylphenoxy)-1-(1-methylpiperidine-2-carbonyl)piperidine
• 别名: 1-methyl-2-{[4-(4-methylphenoxy)-1-piperidinyl]carbonyl}piperidine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.10162943
• LogD (pH = 7.4): 1.8617412
• Log P: 2.5365174
• 摩尔折射率: 92.601 cm^3
• 极化性: 36.14653 Å^3
• 极化表面积: 32.78 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 3.05
• LOG S: -4.11
• 极化表面积: 32.78 Å^2
• 可自由旋转的化学键: 3