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

• ChemBase编号: 738003
• 分子式: C18H31N3O2
• 平均质量: 321.45764
• 单一同位素质量: 321.24162725
• SMILES: c1(n(ccn1)C(C)C)CN1C[C@H]([C@@](CC1)(C1CCOCC1)O)C
• Canonical SMILES: C[C@@H]1CN(CC[C@@]1(O)C1CCOCC1)Cc1nccn1C(C)C
• InChI: InChI=1S/C18H31N3O2/c1-14(2)21-9-7-19-17(21)13-20-8-6-18(22,15(3)12-20)16-4-10-23-11-5-16/h7,9,14-16,22H,4-6,8,10-13H2,1-3H3/t15-,18+/m1/s1
• InChIKey: VGNNORLJOFYFTJ-QAPCUYQASA-N

名称和登记号

名称

• IUPAC标准名: (3R,4R)-3-methyl-4-(oxan-4-yl)-1-{[1-(propan-2-yl)-1H-imidazol-2-yl]methyl}piperidin-4-ol
• IUPAC传统名: (3R,4R)-1-[(1-isopropylimidazol-2-yl)methyl]-3-methyl-4-(oxan-4-yl)piperidin-4-ol
• 别名: (3R*,4R*)-1-[(1-isopropyl-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: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.8417908
• LogD (pH = 7.4): 0.6827529
• Log P: 1.0093367
• 摩尔折射率: 92.2704 cm^3
• 极化性: 36.062786 Å^3
• 极化表面积: 50.52 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.09
• LOG S: -1.47
• 极化表面积: 50.52 Å^2
• 可自由旋转的化学键: 4