N-[(1-{[5-(pyrrolidin-1-ylmethyl)thiophen-2-yl]methyl}piperidin-3-yl)methyl]furan-2-carboxamide

• ChemBase编号: 688087
• 分子式: C21H29N3O2S
• 平均质量: 387.53886
• 单一同位素质量: 387.19804818
• SMILES: s1c(ccc1CN1CCCC1)CN1CC(CNC(=O)c2occc2)CCC1
• Canonical SMILES: O=C(c1ccco1)NCC1CCCN(C1)Cc1ccc(s1)CN1CCCC1
• InChI: InChI=1S/C21H29N3O2S/c25-21(20-6-4-12-26-20)22-13-17-5-3-11-24(14-17)16-19-8-7-18(27-19)15-23-9-1-2-10-23/h4,6-8,12,17H,1-3,5,9-11,13-16H2,(H,22,25)
• InChIKey: CCSQFQXJWWVSOF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(1-{[5-(pyrrolidin-1-ylmethyl)thiophen-2-yl]methyl}piperidin-3-yl)methyl]furan-2-carboxamide
• IUPAC传统名: N-[(1-{[5-(pyrrolidin-1-ylmethyl)thiophen-2-yl]methyl}piperidin-3-yl)methyl]furan-2-carboxamide
• 别名: N-[(1-{[5-(1-pyrrolidinylmethyl)-2-thienyl]methyl}-3-piperidinyl)methyl]-2-furamide

理论计算性质

JChem

• Acid pKa: 14.025773
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -3.0176528
• LogD (pH = 7.4): 0.2804095
• Log P: 2.7537606
• 摩尔折射率: 109.9646 cm^3
• 极化性: 41.973858 Å^3
• 极化表面积: 48.72 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.62
• LOG S: -3.35
• 极化表面积: 48.72 Å^2
• 可自由旋转的化学键: 7