ethyl 4-{1-[(5-methoxy-3-methyl-1H-indol-2-yl)methyl]piperidin-3-yl}piperazine-1-carboxylate

• ChemBase编号: 676314
• 分子式: C23H34N4O3
• 平均质量: 414.54106
• 单一同位素质量: 414.26309097
• SMILES: c1([nH]c2c(c1C)cc(cc2)OC)CN1CC(N2CCN(C(=O)OCC)CC2)CCC1
• Canonical SMILES: CCOC(=O)N1CCN(CC1)C1CCCN(C1)Cc1[nH]c2c(c1C)cc(cc2)OC
• InChI: InChI=1S/C23H34N4O3/c1-4-30-23(28)27-12-10-26(11-13-27)18-6-5-9-25(15-18)16-22-17(2)20-14-19(29-3)7-8-21(20)24-22/h7-8,14,18,24H,4-6,9-13,15-16H2,1-3H3
• InChIKey: VDGBXYGEGUZBGI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 4-{1-[(5-methoxy-3-methyl-1H-indol-2-yl)methyl]piperidin-3-yl}piperazine-1-carboxylate
• IUPAC传统名: ethyl 4-{1-[(5-methoxy-3-methyl-1H-indol-2-yl)methyl]piperidin-3-yl}piperazine-1-carboxylate
• 别名: ethyl 4-{1-[(5-methoxy-3-methyl-1H-indol-2-yl)methyl]-3-piperidinyl}-1-piperazinecarboxylate

理论计算性质

JChem

• Acid pKa: 17.04272
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.3607725
• LogD (pH = 7.4): 1.2905837
• Log P: 2.823478
• 摩尔折射率: 118.9929 cm^3
• 极化性: 47.24754 Å^3
• 极化表面积: 61.04 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 4.18
• LOG S: -3.94
• 极化表面积: 61.04 Å^2
• 可自由旋转的化学键: 3