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

• ChemBase编号: 377647
• 分子式: C25H31N3O3
• 平均质量: 421.53194
• 单一同位素质量: 421.23654187
• SMILES: n1(cc(c2c1cccc2)CNC1CN(Cc2cc(OC)ccc2)CCC1)CC(=O)OC
• Canonical SMILES: COC(=O)Cn1cc(c2c1cccc2)CNC1CCCN(C1)Cc1cccc(c1)OC
• InChI: InChI=1S/C25H31N3O3/c1-30-22-9-5-7-19(13-22)15-27-12-6-8-21(17-27)26-14-20-16-28(18-25(29)31-2)24-11-4-3-10-23(20)24/h3-5,7,9-11,13,16,21,26H,6,8,12,14-15,17-18H2,1-2H3
• InChIKey: YKPPNNOCCVXLPS-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.39008632
• LogD (pH = 7.4): 1.2274518
• Log P: 3.528921
• 摩尔折射率: 122.449 cm^3
• 极化性: 49.168777 Å^3
• 极化表面积: 55.73 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: 4.35
• LOG S: -4.15
• 极化表面积: 55.73 Å^2
• 可自由旋转的化学键: 7