[(3S,5R)-1-(2,5-dimethoxybenzoyl)-5-(morpholin-4-ylmethyl)piperidin-3-yl]methanol

• ChemBase编号: 461526
• 分子式: C20H30N2O5
• 平均质量: 378.4626
• 单一同位素质量: 378.21547207
• SMILES: N1(C(=O)c2c(ccc(c2)OC)OC)C[C@@H](CN2CCOCC2)C[C@@H](C1)CO
• Canonical SMILES: OC[C@H]1C[C@H](CN2CCOCC2)CN(C1)C(=O)c1cc(OC)ccc1OC
• InChI: InChI=1S/C20H30N2O5/c1-25-17-3-4-19(26-2)18(10-17)20(24)22-12-15(9-16(13-22)14-23)11-21-5-7-27-8-6-21/h3-4,10,15-16,23H,5-9,11-14H2,1-2H3/t15-,16+/m1/s1
• InChIKey: VTJJIRRLMOKGAY-CVEARBPZSA-N

名称和登记号

名称

• IUPAC标准名: [(3S,5R)-1-(2,5-dimethoxybenzoyl)-5-(morpholin-4-ylmethyl)piperidin-3-yl]methanol
• IUPAC传统名: [(3S,5R)-1-(2,5-dimethoxybenzoyl)-5-(morpholin-4-ylmethyl)piperidin-3-yl]methanol
• 别名: [(3S*,5R*)-1-(2,5-dimethoxybenzoyl)-5-(morpholin-4-ylmethyl)piperidin-3-yl]methanol

理论计算性质

JChem

• Acid pKa: 15.430059
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -1.4885981
• LogD (pH = 7.4): 0.014467269
• Log P: 0.2362098
• 摩尔折射率: 103.4025 cm^3
• 极化性: 39.865345 Å^3
• 极化表面积: 71.47 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: 6
• 质子供体: 1
• Log P: 0.29
• LOG S: -2.34
• 极化表面积: 71.47 Å^2
• 可自由旋转的化学键: 6