methyl 2-(3-{[methyl({1-[(5-methylfuran-2-yl)methyl]piperidin-4-yl}methyl)amino]methyl}-1H-indol-1-yl)acetate

• ChemBase编号: 553293
• 分子式: C25H33N3O3
• 平均质量: 423.54782
• 单一同位素质量: 423.25219193
• SMILES: n1(cc(c2c1cccc2)CN(CC1CCN(Cc2oc(cc2)C)CC1)C)CC(=O)OC
• Canonical SMILES: COC(=O)Cn1cc(c2c1cccc2)CN(CC1CCN(CC1)Cc1ccc(o1)C)C
• InChI: InChI=1S/C25H33N3O3/c1-19-8-9-22(31-19)17-27-12-10-20(11-13-27)14-26(2)15-21-16-28(18-25(29)30-3)24-7-5-4-6-23(21)24/h4-9,16,20H,10-15,17-18H2,1-3H3
• InChIKey: DAWYQCMPRUXMJH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 2-(3-{[methyl({1-[(5-methylfuran-2-yl)methyl]piperidin-4-yl}methyl)amino]methyl}-1H-indol-1-yl)acetate
• IUPAC传统名: methyl 2-(3-{[methyl({1-[(5-methylfuran-2-yl)methyl]piperidin-4-yl}methyl)amino]methyl}indol-1-yl)acetate
• 别名: methyl (3-{[methyl({1-[(5-methyl-2-furyl)methyl]-4-piperidinyl}methyl)amino]methyl}-1H-indol-1-yl)acetate

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -3.1509354
• LogD (pH = 7.4): -0.6052791
• Log P: 3.332646
• 摩尔折射率: 123.8599 cm^3
• 极化性: 48.95 Å^3
• 极化表面积: 50.85 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: 0
• Log P: 4.34
• LOG S: -4.17
• 极化表面积: 50.85 Å^2
• 可自由旋转的化学键: 8