3-(4-{3-methoxy-4-[(1-methylpiperidin-4-yl)oxy]benzoyl}piperazin-1-yl)propanamide

• ChemBase编号: 419760
• 分子式: C21H32N4O4
• 平均质量: 404.50318
• 单一同位素质量: 404.24235552
• SMILES: C(=O)(N1CCN(CCC(=O)N)CC1)c1cc(c(OC2CCN(CC2)C)cc1)OC
• Canonical SMILES: COc1cc(ccc1OC1CCN(CC1)C)C(=O)N1CCN(CC1)CCC(=O)N
• InChI: InChI=1S/C21H32N4O4/c1-23-8-5-17(6-9-23)29-18-4-3-16(15-19(18)28-2)21(27)25-13-11-24(12-14-25)10-7-20(22)26/h3-4,15,17H,5-14H2,1-2H3,(H2,22,26)
• InChIKey: INKJEGFNLCZBTN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(4-{3-methoxy-4-[(1-methylpiperidin-4-yl)oxy]benzoyl}piperazin-1-yl)propanamide
• IUPAC传统名: 3-(4-{3-methoxy-4-[(1-methylpiperidin-4-yl)oxy]benzoyl}piperazin-1-yl)propanamide
• 别名: 3-(4-{3-methoxy-4-[(1-methyl-4-piperidinyl)oxy]benzoyl}-1-piperazinyl)propanamide

理论计算性质

JChem

• Acid pKa: 15.939894
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -4.7027965
• LogD (pH = 7.4): -1.510494
• Log P: -0.26212516
• 摩尔折射率: 111.9636 cm^3
• 极化性: 43.119484 Å^3
• 极化表面积: 88.34 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 0.19
• LOG S: -0.38
• 极化表面积: 88.34 Å^2
• 可自由旋转的化学键: 6