3-{1-[(5-acetylthiophen-3-yl)methyl]piperidin-4-yl}-N-[(1-ethylpyrrolidin-2-yl)methyl]propanamide

• ChemBase编号: 430645
• 分子式: C22H35N3O2S
• 平均质量: 405.5972
• 单一同位素质量: 405.24499838
• SMILES: c1(scc(c1)CN1CCC(CCC(=O)NCC2N(CCC2)CC)CC1)C(=O)C
• Canonical SMILES: CCN1CCCC1CNC(=O)CCC1CCN(CC1)Cc1csc(c1)C(=O)C
• InChI: InChI=1S/C22H35N3O2S/c1-3-25-10-4-5-20(25)14-23-22(27)7-6-18-8-11-24(12-9-18)15-19-13-21(17(2)26)28-16-19/h13,16,18,20H,3-12,14-15H2,1-2H3,(H,23,27)
• InChIKey: SDXUSSIYJXKPSX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{1-[(5-acetylthiophen-3-yl)methyl]piperidin-4-yl}-N-[(1-ethylpyrrolidin-2-yl)methyl]propanamide
• IUPAC传统名: 3-{1-[(5-acetylthiophen-3-yl)methyl]piperidin-4-yl}-N-[(1-ethylpyrrolidin-2-yl)methyl]propanamide
• 别名: 3-{1-[(5-acetyl-3-thienyl)methyl]-4-piperidinyl}-N-[(1-ethyl-2-pyrrolidinyl)methyl]propanamide

理论计算性质

JChem

• Acid pKa: 14.866048
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.880538
• LogD (pH = 7.4): 0.4639978
• Log P: 2.3492026
• 摩尔折射率: 116.1492 cm^3
• 极化性: 44.996674 Å^3
• 极化表面积: 52.65 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.91
• LOG S: -2.8
• 极化表面积: 52.65 Å^2
• 可自由旋转的化学键: 8