4-[1-(cyclopropylmethyl)-1H-imidazol-2-yl]-1-[2-(oxolan-3-yl)ethyl]piperidine

• ChemBase编号: 561011
• 分子式: C18H29N3O
• 平均质量: 303.44236
• 单一同位素质量: 303.23106256
• SMILES: n1(c(ncc1)C1CCN(CC1)CCC1COCC1)CC1CC1
• Canonical SMILES: C1OCC(C1)CCN1CCC(CC1)c1nccn1CC1CC1
• InChI: InChI=1S/C18H29N3O/c1-2-15(1)13-21-11-7-19-18(21)17-4-9-20(10-5-17)8-3-16-6-12-22-14-16/h7,11,15-17H,1-6,8-10,12-14H2
• InChIKey: XCFAPSKTUUNAKX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[1-(cyclopropylmethyl)-1H-imidazol-2-yl]-1-[2-(oxolan-3-yl)ethyl]piperidine
• IUPAC传统名: 4-[1-(cyclopropylmethyl)imidazol-2-yl]-1-[2-(oxolan-3-yl)ethyl]piperidine
• 别名: 4-[1-(cyclopropylmethyl)-1H-imidazol-2-yl]-1-[2-(tetrahydro-3-furanyl)ethyl]piperidine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -2.230509
• LogD (pH = 7.4): -0.27362868
• Log P: 1.8905065
• 摩尔折射率: 89.312 cm^3
• 极化性: 34.63863 Å^3
• 极化表面积: 30.29 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: 3
• 质子供体: 0
• Log P: 1.6
• LOG S: -1.77
• 极化表面积: 30.29 Å^2
• 可自由旋转的化学键: 6