methyl 2-(3-{[(3R,4R)-3-hydroxy-4-(morpholin-4-yl)piperidin-1-yl]methyl}-1H-indol-1-yl)acetate

• ChemBase编号: 360761
• 分子式: C21H29N3O4
• 平均质量: 387.47266
• 单一同位素质量: 387.21580642
• SMILES: n1(cc(c2c1cccc2)CN1C[C@H]([C@H](N2CCOCC2)CC1)O)CC(=O)OC
• Canonical SMILES: COC(=O)Cn1cc(c2c1cccc2)CN1CC[C@H]([C@@H](C1)O)N1CCOCC1
• InChI: InChI=1S/C21H29N3O4/c1-27-21(26)15-24-13-16(17-4-2-3-5-18(17)24)12-22-7-6-19(20(25)14-22)23-8-10-28-11-9-23/h2-5,13,19-20,25H,6-12,14-15H2,1H3/t19-,20-/m1/s1
• InChIKey: ACJZCZGDFAIEPQ-WOJBJXKFSA-N

名称和登记号

名称

• IUPAC标准名: methyl 2-(3-{[(3R,4R)-3-hydroxy-4-(morpholin-4-yl)piperidin-1-yl]methyl}-1H-indol-1-yl)acetate
• IUPAC传统名: methyl 2-(3-{[(3R,4R)-3-hydroxy-4-(morpholin-4-yl)piperidin-1-yl]methyl}indol-1-yl)acetate
• 别名: methyl (3-{[(3R*,4R*)-3-hydroxy-4-(4-morpholinyl)-1-piperidinyl]methyl}-1H-indol-1-yl)acetate

理论计算性质

JChem

• Acid pKa: 14.22317
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -2.7129612
• LogD (pH = 7.4): -0.7131449
• Log P: 0.978969
• 摩尔折射率: 107.0603 cm^3
• 极化性: 43.136086 Å^3
• 极化表面积: 67.17 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: 7
• 质子供体: 1
• Log P: 1.78
• LOG S: -1.84
• 极化表面积: 67.17 Å^2
• 可自由旋转的化学键: 5