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

• ChemBase编号: 374543
• 分子式: C19H25N3OS
• 平均质量: 343.4863
• 单一同位素质量: 343.17183344
• SMILES: c1(n(CC2CC2)ccn1)C1CN(C(=O)CCc2sccc2)CCC1
• Canonical SMILES: O=C(N1CCCC(C1)c1nccn1CC1CC1)CCc1cccs1
• InChI: InChI=1S/C19H25N3OS/c23-18(8-7-17-4-2-12-24-17)21-10-1-3-16(14-21)19-20-9-11-22(19)13-15-5-6-15/h2,4,9,11-12,15-16H,1,3,5-8,10,13-14H2
• InChIKey: MKFJWMQIOCGLAW-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-(thiophen-2-yl)propan-1-one
• IUPAC传统名: 1-{3-[1-(cyclopropylmethyl)imidazol-2-yl]piperidin-1-yl}-3-(thiophen-2-yl)propan-1-one
• 别名: 3-[1-(cyclopropylmethyl)-1H-imidazol-2-yl]-1-[3-(2-thienyl)propanoyl]piperidine

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 2.376672
• LogD (pH = 7.4): 3.0145278
• Log P: 3.0433114
• 摩尔折射率: 96.5025 cm^3
• 极化性: 37.157017 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: 2.72
• LOG S: -4.03
• 极化表面积: 38.13 Å^2
• 可自由旋转的化学键: 6