3-chloro-N-[2-(4-{[4-(pyridin-3-ylmethyl)piperazin-1-yl]methyl}phenoxy)propyl]benzamide

• ChemBase编号: 404601
• 分子式: C27H31ClN4O2
• 平均质量: 479.01364
• 单一同位素质量: 478.21355393
• SMILES: C(=O)(NCC(Oc1ccc(CN2CCN(Cc3cnccc3)CC2)cc1)C)c1cc(Cl)ccc1
• Canonical SMILES: CC(Oc1ccc(cc1)CN1CCN(CC1)Cc1cccnc1)CNC(=O)c1cccc(c1)Cl
• InChI: InChI=1S/C27H31ClN4O2/c1-21(17-30-27(33)24-5-2-6-25(28)16-24)34-26-9-7-22(8-10-26)19-31-12-14-32(15-13-31)20-23-4-3-11-29-18-23/h2-11,16,18,21H,12-15,17,19-20H2,1H3,(H,30,33)
• InChIKey: JBVJNZMMPWAAGV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-chloro-N-[2-(4-{[4-(pyridin-3-ylmethyl)piperazin-1-yl]methyl}phenoxy)propyl]benzamide
• IUPAC传统名: 3-chloro-N-[2-(4-{[4-(pyridin-3-ylmethyl)piperazin-1-yl]methyl}phenoxy)propyl]benzamide
• 别名: 3-chloro-N-[2-(4-{[4-(3-pyridinylmethyl)-1-piperazinyl]methyl}phenoxy)propyl]benzamide

理论计算性质

JChem

• Acid pKa: 14.538709
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.6842802
• LogD (pH = 7.4): 3.4274843
• Log P: 4.0075483
• 摩尔折射率: 136.8574 cm^3
• 极化性: 52.882168 Å^3
• 极化表面积: 57.7 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 4.61
• LOG S: -4.32
• 极化表面积: 57.7 Å^2
• 可自由旋转的化学键: 9