3,5,7-trimethyl-N-({1-[(4-methylpiperazin-1-yl)methyl]cyclopropyl}methyl)-1H-indole-2-carboxamide

• ChemBase编号: 481505
• 分子式: C22H32N4O
• 平均质量: 368.51568
• 单一同位素质量: 368.25761166
• SMILES: c1([nH]c2c(c1C)cc(cc2C)C)C(=O)NCC1(CC1)CN1CCN(CC1)C
• Canonical SMILES: CN1CCN(CC1)CC1(CNC(=O)c2[nH]c3c(c2C)cc(cc3C)C)CC1
• InChI: InChI=1S/C22H32N4O/c1-15-11-16(2)19-18(12-15)17(3)20(24-19)21(27)23-13-22(5-6-22)14-26-9-7-25(4)8-10-26/h11-12,24H,5-10,13-14H2,1-4H3,(H,23,27)
• InChIKey: REZXVBJBLXJUAC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3,5,7-trimethyl-N-({1-[(4-methylpiperazin-1-yl)methyl]cyclopropyl}methyl)-1H-indole-2-carboxamide
• IUPAC传统名: 3,5,7-trimethyl-N-({1-[(4-methylpiperazin-1-yl)methyl]cyclopropyl}methyl)-1H-indole-2-carboxamide
• 别名: 3,5,7-trimethyl-N-({1-[(4-methyl-1-piperazinyl)methyl]cyclopropyl}methyl)-1H-indole-2-carboxamide

理论计算性质

JChem

• Acid pKa: 14.095041
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 0.22782849
• LogD (pH = 7.4): 1.9910057
• Log P: 3.0402625
• 摩尔折射率: 112.0124 cm^3
• 极化性: 43.704327 Å^3
• 极化表面积: 51.37 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: 3
• 质子供体: 2
• Log P: 3.03
• LOG S: -4.47
• 极化表面积: 51.37 Å^2
• 可自由旋转的化学键: 5