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

• ChemBase编号: 318330
• 分子式: C22H27N3O3
• 平均质量: 381.46808
• 单一同位素质量: 381.20524174
• SMILES: c1(n(CC2CC2)ccn1)C1CN(C(=O)CCc2cc3c(OCO3)cc2)CCC1
• Canonical SMILES: O=C(N1CCCC(C1)c1nccn1CC1CC1)CCc1ccc2c(c1)OCO2
• InChI: InChI=1S/C22H27N3O3/c26-21(8-6-16-5-7-19-20(12-16)28-15-27-19)24-10-1-2-18(14-24)22-23-9-11-25(22)13-17-3-4-17/h5,7,9,11-12,17-18H,1-4,6,8,10,13-15H2
• InChIKey: XDMLKKFGEKBDLQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.087024
• LogD (pH = 7.4): 2.7248797
• Log P: 2.7536635
• 摩尔折射率: 105.2255 cm^3
• 极化性: 40.97368 Å^3
• 极化表面积: 56.59 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: 4
• 质子供体: 0
• Log P: 2.9
• LOG S: -4.46
• 极化表面积: 56.59 Å^2
• 可自由旋转的化学键: 6