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

• ChemBase编号: 818201
• 分子式: C19H25N3OS
• 平均质量: 343.4863
• 单一同位素质量: 343.17183344
• SMILES: n1(c(ncc1)C1CCN(C(=O)CCc2cscc2)CC1)CC1CC1
• Canonical SMILES: O=C(N1CCC(CC1)c1nccn1CC1CC1)CCc1cscc1
• InChI: InChI=1S/C19H25N3OS/c23-18(4-3-16-7-12-24-14-16)21-9-5-17(6-10-21)19-20-8-11-22(19)13-15-1-2-15/h7-8,11-12,14-15,17H,1-6,9-10,13H2
• InChIKey: RJVGGSKGKFYCKF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{4-[1-(cyclopropylmethyl)-1H-imidazol-2-yl]piperidin-1-yl}-3-(thiophen-3-yl)propan-1-one
• IUPAC传统名: 1-{4-[1-(cyclopropylmethyl)imidazol-2-yl]piperidin-1-yl}-3-(thiophen-3-yl)propan-1-one
• 别名: 4-[1-(cyclopropylmethyl)-1H-imidazol-2-yl]-1-[3-(3-thienyl)propanoyl]piperidine

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 2.0746121
• LogD (pH = 7.4): 2.724447
• Log P: 2.7549644
• 摩尔折射率: 96.7184 cm^3
• 极化性: 37.155685 Å^3
• 极化表面积: 38.13 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: 2.67
• LOG S: -3.98
• 极化表面积: 38.13 Å^2
• 可自由旋转的化学键: 6