ethyl 4-{1-[(1-methyl-1H-indol-3-yl)methyl]piperidin-3-yl}piperazine-1-carboxylate

• ChemBase编号: 318217
• 分子式: C22H32N4O2
• 平均质量: 384.51508
• 单一同位素质量: 384.25252628
• SMILES: c1(cn(c2c1cccc2)C)CN1CC(N2CCN(C(=O)OCC)CC2)CCC1
• Canonical SMILES: CCOC(=O)N1CCN(CC1)C1CCCN(C1)Cc1cn(c2c1cccc2)C
• InChI: InChI=1S/C22H32N4O2/c1-3-28-22(27)26-13-11-25(12-14-26)19-7-6-10-24(17-19)16-18-15-23(2)21-9-5-4-8-20(18)21/h4-5,8-9,15,19H,3,6-7,10-14,16-17H2,1-2H3
• InChIKey: ZBECNJKJKAAPIT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 4-{1-[(1-methyl-1H-indol-3-yl)methyl]piperidin-3-yl}piperazine-1-carboxylate
• IUPAC传统名: ethyl 4-{1-[(1-methylindol-3-yl)methyl]piperidin-3-yl}piperazine-1-carboxylate
• 别名: ethyl 4-{1-[(1-methyl-1H-indol-3-yl)methyl]-3-piperidinyl}-1-piperazinecarboxylate

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -0.65976334
• LogD (pH = 7.4): 0.61206716
• Log P: 2.7714026
• 摩尔折射率: 112.5077 cm^3
• 极化性: 44.739777 Å^3
• 极化表面积: 40.95 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: 5
• 质子供体: 0
• Log P: 4.18
• LOG S: -3.7
• 极化表面积: 40.95 Å^2
• 可自由旋转的化学键: 3