1-{1-[(5-acetylthiophen-3-yl)methyl]piperidin-4-yl}-N-cyclopropylpiperidine-4-carboxamide

• ChemBase编号: 785894
• 分子式: C21H31N3O2S
• 平均质量: 389.55474
• 单一同位素质量: 389.21369825
• SMILES: c1(scc(c1)CN1CCC(N2CCC(C(=O)NC3CC3)CC2)CC1)C(=O)C
• Canonical SMILES: O=C(C1CCN(CC1)C1CCN(CC1)Cc1csc(c1)C(=O)C)NC1CC1
• InChI: InChI=1S/C21H31N3O2S/c1-15(25)20-12-16(14-27-20)13-23-8-6-19(7-9-23)24-10-4-17(5-11-24)21(26)22-18-2-3-18/h12,14,17-19H,2-11,13H2,1H3,(H,22,26)
• InChIKey: WIVZLRWFEROZAD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{1-[(5-acetylthiophen-3-yl)methyl]piperidin-4-yl}-N-cyclopropylpiperidine-4-carboxamide
• IUPAC传统名: 1-{1-[(5-acetylthiophen-3-yl)methyl]piperidin-4-yl}-N-cyclopropylpiperidine-4-carboxamide
• 别名: 1'-[(5-acetyl-3-thienyl)methyl]-N-cyclopropyl-1,4'-bipiperidine-4-carboxamide

理论计算性质

JChem

• Acid pKa: 14.866004
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.235643
• LogD (pH = 7.4): -0.3753696
• Log P: 1.3673862
• 摩尔折射率: 109.6565 cm^3
• 极化性: 42.43061 Å^3
• 极化表面积: 52.65 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: 4
• 质子供体: 1
• Log P: 0.31
• LOG S: -2.52
• 极化表面积: 52.65 Å^2
• 可自由旋转的化学键: 6