3-(2H-1,3-benzodioxol-5-yl)-1-{3-[(2-methyl-1H-imidazol-1-yl)methyl]piperidin-1-yl}propan-1-one

• ChemBase编号: 329573
• 分子式: C20H25N3O3
• 平均质量: 355.4308
• 单一同位素质量: 355.18959168
• SMILES: n1(c(ncc1)C)CC1CN(C(=O)CCc2cc3c(OCO3)cc2)CCC1
• Canonical SMILES: O=C(N1CCCC(C1)Cn1ccnc1C)CCc1ccc2c(c1)OCO2
• InChI: InChI=1S/C20H25N3O3/c1-15-21-8-10-22(15)12-17-3-2-9-23(13-17)20(24)7-5-16-4-6-18-19(11-16)26-14-25-18/h4,6,8,10-11,17H,2-3,5,7,9,12-14H2,1H3
• InChIKey: VTCJOTVDEQMKQV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(2H-1,3-benzodioxol-5-yl)-1-{3-[(2-methyl-1H-imidazol-1-yl)methyl]piperidin-1-yl}propan-1-one
• IUPAC传统名: 3-(2H-1,3-benzodioxol-5-yl)-1-{3-[(2-methylimidazol-1-yl)methyl]piperidin-1-yl}propan-1-one
• 别名: 1-[3-(1,3-benzodioxol-5-yl)propanoyl]-3-[(2-methyl-1H-imidazol-1-yl)methyl]piperidine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.8468988
• LogD (pH = 7.4): 1.6153498
• Log P: 1.8595165
• 摩尔折射率: 97.8815 cm^3
• 极化性: 38.024666 Å^3
• 极化表面积: 56.59 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.19
• LOG S: -3.66
• 极化表面积: 56.59 Å^2
• 可自由旋转的化学键: 5