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

• ChemBase编号: 337834
• 分子式: C20H26N4O
• 平均质量: 338.44664
• 单一同位素质量: 338.21066147
• SMILES: c1(n(CC2CC2)ccn1)C1CN(C(=O)CCc2ccncc2)CCC1
• Canonical SMILES: O=C(N1CCCC(C1)c1nccn1CC1CC1)CCc1ccncc1
• InChI: InChI=1S/C20H26N4O/c25-19(6-5-16-7-9-21-10-8-16)23-12-1-2-18(15-23)20-22-11-13-24(20)14-17-3-4-17/h7-11,13,17-18H,1-6,12,14-15H2
• InChIKey: QANXEXRKTUWBLC-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-(pyridin-4-yl)propan-1-one
• IUPAC传统名: 1-{3-[1-(cyclopropylmethyl)imidazol-2-yl]piperidin-1-yl}-3-(pyridin-4-yl)propan-1-one
• 别名: 4-(3-{3-[1-(cyclopropylmethyl)-1H-imidazol-2-yl]-1-piperidinyl}-3-oxopropyl)pyridine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.1295525
• LogD (pH = 7.4): 1.8822329
• Log P: 1.9127575
• 摩尔折射率: 97.3017 cm^3
• 极化性: 37.60284 Å^3
• 极化表面积: 51.02 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: 3
• 质子供体: 0
• Log P: 1.55
• LOG S: -1.69
• 极化表面积: 51.02 Å^2
• 可自由旋转的化学键: 6