methyl 2-[3-({3-[(3,4-dimethoxyphenyl)amino]piperidin-1-yl}methyl)-1H-indol-1-yl]acetate

• ChemBase编号: 546847
• 分子式: C25H31N3O4
• 平均质量: 437.53134
• 单一同位素质量: 437.23145649
• SMILES: n1(cc(c2c1cccc2)CN1CC(Nc2cc(c(cc2)OC)OC)CCC1)CC(=O)OC
• Canonical SMILES: COC(=O)Cn1cc(c2c1cccc2)CN1CCCC(C1)Nc1ccc(c(c1)OC)OC
• InChI: InChI=1S/C25H31N3O4/c1-30-23-11-10-19(13-24(23)31-2)26-20-7-6-12-27(16-20)14-18-15-28(17-25(29)32-3)22-9-5-4-8-21(18)22/h4-5,8-11,13,15,20,26H,6-7,12,14,16-17H2,1-3H3
• InChIKey: IQGSHNGSXVBJHV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 2-[3-({3-[(3,4-dimethoxyphenyl)amino]piperidin-1-yl}methyl)-1H-indol-1-yl]acetate
• IUPAC传统名: methyl 2-[3-({3-[(3,4-dimethoxyphenyl)amino]piperidin-1-yl}methyl)indol-1-yl]acetate
• 别名: methyl [3-({3-[(3,4-dimethoxyphenyl)amino]-1-piperidinyl}methyl)-1H-indol-1-yl]acetate

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.012253109
• LogD (pH = 7.4): 1.4650128
• Log P: 3.285679
• 摩尔折射率: 125.858 cm^3
• 极化性: 49.437065 Å^3
• 极化表面积: 64.96 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 4.19
• LOG S: -5.0
• 极化表面积: 64.96 Å^2
• 可自由旋转的化学键: 6