4-[5-(3-cyclohexylpyrrolidine-1-carbonyl)-2-methoxyphenoxy]-1-(propan-2-yl)piperidine

• ChemBase编号: 586515
• 分子式: C26H40N2O3
• 平均质量: 428.6074
• 单一同位素质量: 428.30389315
• SMILES: N1(C(=O)c2cc(OC3CCN(CC3)C(C)C)c(cc2)OC)CC(CC1)C1CCCCC1
• Canonical SMILES: COc1ccc(cc1OC1CCN(CC1)C(C)C)C(=O)N1CCC(C1)C1CCCCC1
• InChI: InChI=1S/C26H40N2O3/c1-19(2)27-15-12-23(13-16-27)31-25-17-21(9-10-24(25)30-3)26(29)28-14-11-22(18-28)20-7-5-4-6-8-20/h9-10,17,19-20,22-23H,4-8,11-16,18H2,1-3H3
• InChIKey: LGZTWMQINHRCFJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[5-(3-cyclohexylpyrrolidine-1-carbonyl)-2-methoxyphenoxy]-1-(propan-2-yl)piperidine
• IUPAC传统名: 4-[5-(3-cyclohexylpyrrolidine-1-carbonyl)-2-methoxyphenoxy]-1-isopropylpiperidine
• 别名: 4-{5-[(3-cyclohexyl-1-pyrrolidinyl)carbonyl]-2-methoxyphenoxy}-1-isopropylpiperidine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.9530661
• LogD (pH = 7.4): 2.568825
• Log P: 4.1284227
• 摩尔折射率: 125.6377 cm^3
• 极化性: 48.843113 Å^3
• 极化表面积: 42.01 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: 4
• 质子供体: 0
• Log P: 4.42
• LOG S: -5.07
• 极化表面积: 42.01 Å^2
• 可自由旋转的化学键: 4