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

• ChemBase编号: 669601
• 分子式: C30H34ClN5O2
• 平均质量: 532.07626
• 单一同位素质量: 531.24010303
• SMILES: c1([nH]c2c(c1C)cc(cc2)Cl)C(=O)NCC(Oc1ccc(CN2CCN(Cc3cnccc3)CC2)cc1)C
• Canonical SMILES: CC(Oc1ccc(cc1)CN1CCN(CC1)Cc1cccnc1)CNC(=O)c1[nH]c2c(c1C)cc(cc2)Cl
• InChI: InChI=1S/C30H34ClN5O2/c1-21(17-33-30(37)29-22(2)27-16-25(31)7-10-28(27)34-29)38-26-8-5-23(6-9-26)19-35-12-14-36(15-13-35)20-24-4-3-11-32-18-24/h3-11,16,18,21,34H,12-15,17,19-20H2,1-2H3,(H,33,37)
• InChIKey: MDHWMBROKSBYQP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-chloro-3-methyl-N-[2-(4-{[4-(pyridin-3-ylmethyl)piperazin-1-yl]methyl}phenoxy)propyl]-1H-indole-2-carboxamide
• IUPAC传统名: 5-chloro-3-methyl-N-[2-(4-{[4-(pyridin-3-ylmethyl)piperazin-1-yl]methyl}phenoxy)propyl]-1H-indole-2-carboxamide
• 别名: 5-chloro-3-methyl-N-[2-(4-{[4-(3-pyridinylmethyl)-1-piperazinyl]methyl}phenoxy)propyl]-1H-indole-2-carboxamide

理论计算性质

JChem

• Acid pKa: 13.440106
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 2.2164648
• LogD (pH = 7.4): 3.9596686
• Log P: 4.539733
• 摩尔折射率: 152.8626 cm^3
• 极化性: 59.86621 Å^3
• 极化表面积: 73.49 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 5.19
• LOG S: -5.54
• 极化表面积: 73.49 Å^2
• 可自由旋转的化学键: 9