ethyl 4-{1-[(1,2-dimethyl-1H-indol-3-yl)methyl]piperidin-3-yl}piperazine-1-carboxylate

• ChemBase编号: 506662
• 分子式: C23H34N4O2
• 平均质量: 398.54166
• 单一同位素质量: 398.26817635
• SMILES: c1(c(n(c2c1cccc2)C)C)CN1CC(N2CCN(C(=O)OCC)CC2)CCC1
• Canonical SMILES: CCOC(=O)N1CCN(CC1)C1CCCN(C1)Cc1c(C)n(c2c1cccc2)C
• InChI: InChI=1S/C23H34N4O2/c1-4-29-23(28)27-14-12-26(13-15-27)19-8-7-11-25(16-19)17-21-18(2)24(3)22-10-6-5-9-20(21)22/h5-6,9-10,19H,4,7-8,11-17H2,1-3H3
• InChIKey: KKWPMDGHRSNFMS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 4-{1-[(1,2-dimethyl-1H-indol-3-yl)methyl]piperidin-3-yl}piperazine-1-carboxylate
• IUPAC传统名: ethyl 4-{1-[(1,2-dimethylindol-3-yl)methyl]piperidin-3-yl}piperazine-1-carboxylate
• 别名: ethyl 4-{1-[(1,2-dimethyl-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): -0.498268
• LogD (pH = 7.4): 0.61078906
• Log P: 2.970964
• 摩尔折射率: 117.6574 cm^3
• 极化性: 46.5037 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: 4.63
• LOG S: -4.01
• 极化表面积: 40.95 Å^2
• 可自由旋转的化学键: 3