N-[3-(3-{[4-(2,3-dimethylphenyl)piperazin-1-yl]methyl}phenoxy)propyl]-2-(piperidin-1-yl)acetamide

• ChemBase编号: 424370
• 分子式: C29H42N4O2
• 平均质量: 478.66938
• 单一同位素质量: 478.3307766
• SMILES: N1(c2c(c(ccc2)C)C)CCN(Cc2cc(OCCCNC(=O)CN3CCCCC3)ccc2)CC1
• Canonical SMILES: O=C(CN1CCCCC1)NCCCOc1cccc(c1)CN1CCN(CC1)c1cccc(c1C)C
• InChI: InChI=1S/C29H42N4O2/c1-24-9-6-12-28(25(24)2)33-18-16-32(17-19-33)22-26-10-7-11-27(21-26)35-20-8-13-30-29(34)23-31-14-4-3-5-15-31/h6-7,9-12,21H,3-5,8,13-20,22-23H2,1-2H3,(H,30,34)
• InChIKey: DPEZDPSYYIXQRN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[3-(3-{[4-(2,3-dimethylphenyl)piperazin-1-yl]methyl}phenoxy)propyl]-2-(piperidin-1-yl)acetamide
• IUPAC传统名: N-[3-(3-{[4-(2,3-dimethylphenyl)piperazin-1-yl]methyl}phenoxy)propyl]-2-(piperidin-1-yl)acetamide
• 别名: N-[3-(3-{[4-(2,3-dimethylphenyl)-1-piperazinyl]methyl}phenoxy)propyl]-2-(1-piperidinyl)acetamide

理论计算性质

JChem

• Acid pKa: 15.46545
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.15919733
• LogD (pH = 7.4): 3.2894886
• Log P: 4.3457413
• 摩尔折射率: 145.5249 cm^3
• 极化性: 55.71022 Å^3
• 极化表面积: 48.05 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 5.34
• LOG S: -4.57
• 极化表面积: 48.05 Å^2
• 可自由旋转的化学键: 10