3-(2H-1,3-benzodioxol-5-yl)-1-{4-[1-(cyclopropylmethyl)-1H-imidazol-2-yl]piperidin-1-yl}propan-1-one

• ChemBase编号: 632478
• 分子式: C22H27N3O3
• 平均质量: 381.46808
• 单一同位素质量: 381.20524174
• SMILES: n1(c(ncc1)C1CCN(C(=O)CCc2cc3c(OCO3)cc2)CC1)CC1CC1
• Canonical SMILES: O=C(N1CCC(CC1)c1nccn1CC1CC1)CCc1ccc2c(c1)OCO2
• InChI: InChI=1S/C22H27N3O3/c26-21(6-4-16-3-5-19-20(13-16)28-15-27-19)24-10-7-18(8-11-24)22-23-9-12-25(22)14-17-1-2-17/h3,5,9,12-13,17-18H,1-2,4,6-8,10-11,14-15H2
• InChIKey: NXDOPYHKSCBUQG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(2H-1,3-benzodioxol-5-yl)-1-{4-[1-(cyclopropylmethyl)-1H-imidazol-2-yl]piperidin-1-yl}propan-1-one
• IUPAC传统名: 3-(2H-1,3-benzodioxol-5-yl)-1-{4-[1-(cyclopropylmethyl)imidazol-2-yl]piperidin-1-yl}propan-1-one
• 别名: 1-[3-(1,3-benzodioxol-5-yl)propanoyl]-4-[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): 1.9174038
• LogD (pH = 7.4): 2.5672386
• Log P: 2.597756
• 摩尔折射率: 105.3795 cm^3
• 极化性: 40.97377 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: 2.85
• LOG S: -4.42
• 极化表面积: 56.59 Å^2
• 可自由旋转的化学键: 6