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

• ChemBase编号: 677259
• 分子式: C19H28N2O3
• 平均质量: 332.43722
• 单一同位素质量: 332.20999277
• SMILES: C(=O)(N1CCC(CC1)Oc1ccc(cc1)OC)C1N(C)CCCC1
• Canonical SMILES: COc1ccc(cc1)OC1CCN(CC1)C(=O)C1CCCCN1C
• InChI: InChI=1S/C19H28N2O3/c1-20-12-4-3-5-18(20)19(22)21-13-10-17(11-14-21)24-16-8-6-15(23-2)7-9-16/h6-9,17-18H,3-5,10-14H2,1-2H3
• InChIKey: LSPNQULYPVXZEX-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.56946325
• LogD (pH = 7.4): 1.1906486
• Log P: 1.8654246
• 摩尔折射率: 94.023 cm^3
• 极化性: 36.897373 Å^3
• 极化表面积: 42.01 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: 0
• Log P: 2.56
• LOG S: -3.81
• 极化表面积: 42.01 Å^2
• 可自由旋转的化学键: 4