3-[4-(4-methoxyphenoxy)piperidine-1-carbonyl]-1-methylpiperidine

• ChemBase编号: 534182
• 分子式: C19H28N2O3
• 平均质量: 332.43722
• 单一同位素质量: 332.20999277
• SMILES: C(=O)(C1CN(CCC1)C)N1CCC(CC1)Oc1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)OC1CCN(CC1)C(=O)C1CCCN(C1)C
• InChI: InChI=1S/C19H28N2O3/c1-20-11-3-4-15(14-20)19(22)21-12-9-18(10-13-21)24-17-7-5-16(23-2)6-8-17/h5-8,15,18H,3-4,9-14H2,1-2H3
• InChIKey: AHGPLYUJTGZVRX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[4-(4-methoxyphenoxy)piperidine-1-carbonyl]-1-methylpiperidine
• IUPAC传统名: 3-[4-(4-methoxyphenoxy)piperidine-1-carbonyl]-1-methylpiperidine
• 别名: 3-{[4-(4-methoxyphenoxy)-1-piperidinyl]carbonyl}-1-methylpiperidine

理论计算性质

Provided by Chembridge

• 质子供体: 0
• Log P: 2.52
• LOG S: -3.78
• 极化表面积: 42.01 Å^2
• 可自由旋转的化学键: 4
• 质子受体: 4

JChem

• LogD (pH = 5.5): -1.6758064
• LogD (pH = 7.4): -0.11142113
• Log P: 1.554137
• 摩尔折射率: 94.279 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
• 质子受体: 4
• 质子供体: 0