(3R,4R)-1-{[1-(2-methoxyethyl)-1H-imidazol-2-yl]methyl}-3-methyl-4-(oxan-4-yl)piperidin-4-ol

• ChemBase编号: 713979
• 分子式: C18H31N3O3
• 平均质量: 337.45704
• 单一同位素质量: 337.23654187
• SMILES: c1(n(ccn1)CCOC)CN1C[C@H]([C@@](CC1)(C1CCOCC1)O)C
• Canonical SMILES: COCCn1ccnc1CN1CC[C@@]([C@@H](C1)C)(O)C1CCOCC1
• InChI: InChI=1S/C18H31N3O3/c1-15-13-20(14-17-19-6-8-21(17)9-12-23-2)7-5-18(15,22)16-3-10-24-11-4-16/h6,8,15-16,22H,3-5,7,9-14H2,1-2H3/t15-,18+/m1/s1
• InChIKey: VPUHOCHQNRBXRM-QAPCUYQASA-N

名称和登记号

名称

• IUPAC标准名: (3R,4R)-1-{[1-(2-methoxyethyl)-1H-imidazol-2-yl]methyl}-3-methyl-4-(oxan-4-yl)piperidin-4-ol
• IUPAC传统名: (3R,4R)-1-{[1-(2-methoxyethyl)imidazol-2-yl]methyl}-3-methyl-4-(oxan-4-yl)piperidin-4-ol
• 别名: (3R*,4R*)-1-{[1-(2-methoxyethyl)-1H-imidazol-2-yl]methyl}-3-methyl-4-(tetrahydro-2H-pyran-4-yl)-4-piperidinol

理论计算性质

JChem

• Acid pKa: 14.273048
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.4622356
• LogD (pH = 7.4): -0.04099374
• Log P: 0.18897828
• 摩尔折射率: 94.1465 cm^3
• 极化性: 36.765236 Å^3
• 极化表面积: 59.75 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: 5
• 质子供体: 1
• Log P: 0.22
• LOG S: -0.84
• 极化表面积: 59.75 Å^2
• 可自由旋转的化学键: 6