1-{4-[4-(4-cyclopentylpiperazine-1-carbonyl)-2-methoxyphenoxy]piperidin-1-yl}ethan-1-one

• ChemBase编号: 635849
• 分子式: C24H35N3O4
• 平均质量: 429.5524
• 单一同位素质量: 429.26275662
• SMILES: C(=O)(N1CCN(CC1)C1CCCC1)c1cc(c(OC2CCN(C(=O)C)CC2)cc1)OC
• Canonical SMILES: COc1cc(ccc1OC1CCN(CC1)C(=O)C)C(=O)N1CCN(CC1)C1CCCC1
• InChI: InChI=1S/C24H35N3O4/c1-18(28)25-11-9-21(10-12-25)31-22-8-7-19(17-23(22)30-2)24(29)27-15-13-26(14-16-27)20-5-3-4-6-20/h7-8,17,20-21H,3-6,9-16H2,1-2H3
• InChIKey: AFASIOATWUACHT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{4-[4-(4-cyclopentylpiperazine-1-carbonyl)-2-methoxyphenoxy]piperidin-1-yl}ethan-1-one
• IUPAC传统名: 1-{4-[4-(4-cyclopentylpiperazine-1-carbonyl)-2-methoxyphenoxy]piperidin-1-yl}ethanone
• 别名: 1-{4-[(1-acetyl-4-piperidinyl)oxy]-3-methoxybenzoyl}-4-cyclopentylpiperazine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -0.8893457
• LogD (pH = 7.4): 0.8468726
• Log P: 1.4114176
• 摩尔折射率: 120.0418 cm^3
• 极化性: 46.38058 Å^3
• 极化表面积: 62.32 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 1.15
• LOG S: -2.21
• 极化表面积: 62.32 Å^2
• 可自由旋转的化学键: 4