1-{3-[1-(cyclopropylmethyl)-1H-imidazol-2-yl]piperidin-1-yl}-2-[4-(dimethylamino)phenyl]ethan-1-one

• ChemBase编号: 472963
• 分子式: C22H30N4O
• 平均质量: 366.4998
• 单一同位素质量: 366.2419616
• SMILES: c1(n(CC2CC2)ccn1)C1CN(C(=O)Cc2ccc(N(C)C)cc2)CCC1
• Canonical SMILES: O=C(N1CCCC(C1)c1nccn1CC1CC1)Cc1ccc(cc1)N(C)C
• InChI: InChI=1S/C22H30N4O/c1-24(2)20-9-7-17(8-10-20)14-21(27)25-12-3-4-19(16-25)22-23-11-13-26(22)15-18-5-6-18/h7-11,13,18-19H,3-6,12,14-16H2,1-2H3
• InChIKey: BWQITMYPBJJJIS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{3-[1-(cyclopropylmethyl)-1H-imidazol-2-yl]piperidin-1-yl}-2-[4-(dimethylamino)phenyl]ethan-1-one
• IUPAC传统名: 1-{3-[1-(cyclopropylmethyl)imidazol-2-yl]piperidin-1-yl}-2-[4-(dimethylamino)phenyl]ethanone
• 别名: 4-(2-{3-[1-(cyclopropylmethyl)-1H-imidazol-2-yl]piperidin-1-yl}-2-oxoethyl)-N,N-dimethylaniline

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.0329556
• LogD (pH = 7.4): 2.7637973
• Log P: 2.7939053
• 摩尔折射率: 109.2862 cm^3
• 极化性: 41.484066 Å^3
• 极化表面积: 41.37 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: 2
• 质子供体: 0
• Log P: 2.64
• LOG S: -4.13
• 极化表面积: 41.37 Å^2
• 可自由旋转的化学键: 6