1-(4-{[3-(2-phenylpyridin-4-yl)pyrrolidin-1-yl]methyl}thiophen-2-yl)ethan-1-one

• ChemBase编号: 753542
• 分子式: C22H22N2OS
• 平均质量: 362.48788
• 单一同位素质量: 362.14528433
• SMILES: c1(scc(c1)CN1CC(c2cc(ncc2)c2ccccc2)CC1)C(=O)C
• Canonical SMILES: CC(=O)c1scc(c1)CN1CCC(C1)c1ccnc(c1)c1ccccc1
• InChI: InChI=1S/C22H22N2OS/c1-16(25)22-11-17(15-26-22)13-24-10-8-20(14-24)19-7-9-23-21(12-19)18-5-3-2-4-6-18/h2-7,9,11-12,15,20H,8,10,13-14H2,1H3
• InChIKey: LTXUHKMGPCENLU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(4-{[3-(2-phenylpyridin-4-yl)pyrrolidin-1-yl]methyl}thiophen-2-yl)ethan-1-one
• IUPAC传统名: 1-(4-{[3-(2-phenylpyridin-4-yl)pyrrolidin-1-yl]methyl}thiophen-2-yl)ethanone
• 别名: 1-(4-{[3-(2-phenylpyridin-4-yl)pyrrolidin-1-yl]methyl}-2-thienyl)ethanone

理论计算性质

JChem

• Acid pKa: 14.913761
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.556765
• LogD (pH = 7.4): 3.358373
• Log P: 4.105149
• 摩尔折射率: 106.6083 cm^3
• 极化性: 42.33618 Å^3
• 极化表面积: 33.2 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 3.98
• LOG S: -4.24
• 极化表面积: 33.2 Å^2
• 可自由旋转的化学键: 5