4-{3-[3-(methoxymethyl)pyrrolidine-1-carbonyl]phenoxy}-1-(1-methylpiperidin-4-yl)piperidine

• ChemBase编号: 721195
• 分子式: C24H37N3O3
• 平均质量: 415.56888
• 单一同位素质量: 415.28349206
• SMILES: N1(C(=O)c2cc(OC3CCN(C4CCN(CC4)C)CC3)ccc2)CC(CC1)COC
• Canonical SMILES: COCC1CCN(C1)C(=O)c1cccc(c1)OC1CCN(CC1)C1CCN(CC1)C
• InChI: InChI=1S/C24H37N3O3/c1-25-11-7-21(8-12-25)26-14-9-22(10-15-26)30-23-5-3-4-20(16-23)24(28)27-13-6-19(17-27)18-29-2/h3-5,16,19,21-22H,6-15,17-18H2,1-2H3
• InChIKey: SPZYGYFPHYQIGR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{3-[3-(methoxymethyl)pyrrolidine-1-carbonyl]phenoxy}-1-(1-methylpiperidin-4-yl)piperidine
• IUPAC传统名: 4-{3-[3-(methoxymethyl)pyrrolidine-1-carbonyl]phenoxy}-1-(1-methylpiperidin-4-yl)piperidine
• 别名: 4-(3-{[3-(methoxymethyl)-1-pyrrolidinyl]carbonyl}phenoxy)-1'-methyl-1,4'-bipiperidine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -3.793471
• LogD (pH = 7.4): -1.2311691
• Log P: 1.1859541
• 摩尔折射率: 120.8889 cm^3
• 极化性: 46.700863 Å^3
• 极化表面积: 45.25 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: 5
• 质子供体: 0
• Log P: 0.26
• LOG S: -2.3
• 极化表面积: 45.25 Å^2
• 可自由旋转的化学键: 5