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

• ChemBase编号: 618336
• 分子式: C23H32N4O
• 平均质量: 380.52638
• 单一同位素质量: 380.25761166
• SMILES: c1(n(CC2CC2)ccn1)C1CN(C(=O)CCc2ccc(N(C)C)cc2)CCC1
• Canonical SMILES: O=C(N1CCCC(C1)c1nccn1CC1CC1)CCc1ccc(cc1)N(C)C
• InChI: InChI=1S/C23H32N4O/c1-25(2)21-10-7-18(8-11-21)9-12-22(28)26-14-3-4-20(17-26)23-24-13-15-27(23)16-19-5-6-19/h7-8,10-11,13,15,19-20H,3-6,9,12,14,16-17H2,1-2H3
• InChIKey: TUKZBNRQWNDKQE-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}-3-[4-(dimethylamino)phenyl]propan-1-one
• IUPAC传统名: 1-{3-[1-(cyclopropylmethyl)imidazol-2-yl]piperidin-1-yl}-3-[4-(dimethylamino)phenyl]propan-1-one
• 别名: 4-(3-{3-[1-(cyclopropylmethyl)-1H-imidazol-2-yl]piperidin-1-yl}-3-oxopropyl)-N,N-dimethylaniline

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.4699845
• LogD (pH = 7.4): 3.2082472
• Log P: 3.238474
• 摩尔折射率: 113.8872 cm^3
• 极化性: 43.328335 Å^3
• 极化表面积: 41.37 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 0
• Log P: 3.15
• LOG S: -4.66
• 极化表面积: 41.37 Å^2
• 可自由旋转的化学键: 7