methyl 3-[(3S,4R)-1-(1H-indol-3-ylmethyl)-4-(morpholin-4-yl)piperidin-3-yl]propanoate

• ChemBase编号: 542465
• 分子式: C22H31N3O3
• 平均质量: 385.49984
• 单一同位素质量: 385.23654187
• SMILES: c1(c[nH]c2c1cccc2)CN1C[C@@H]([C@H](N2CCOCC2)CC1)CCC(=O)OC
• Canonical SMILES: COC(=O)CC[C@H]1CN(CC[C@H]1N1CCOCC1)Cc1c[nH]c2c1cccc2
• InChI: InChI=1S/C22H31N3O3/c1-27-22(26)7-6-17-15-24(9-8-21(17)25-10-12-28-13-11-25)16-18-14-23-20-5-3-2-4-19(18)20/h2-5,14,17,21,23H,6-13,15-16H2,1H3/t17-,21+/m0/s1
• InChIKey: NWHKNKFHAKGGTE-LAUBAEHRSA-N

名称和登记号

名称

• IUPAC标准名: methyl 3-[(3S,4R)-1-(1H-indol-3-ylmethyl)-4-(morpholin-4-yl)piperidin-3-yl]propanoate
• IUPAC传统名: methyl 3-[(3S,4R)-1-(1H-indol-3-ylmethyl)-4-(morpholin-4-yl)piperidin-3-yl]propanoate
• 别名: methyl 3-[(3S*,4R*)-1-(1H-indol-3-ylmethyl)-4-(4-morpholinyl)-3-piperidinyl]propanoate

理论计算性质

JChem

• Acid pKa: 15.973125
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.2299771
• LogD (pH = 7.4): -0.3244293
• Log P: 2.0158234
• 摩尔折射率: 110.2657 cm^3
• 极化性: 44.370377 Å^3
• 极化表面积: 57.8 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.93
• LOG S: -2.22
• 极化表面积: 57.8 Å^2
• 可自由旋转的化学键: 6