N-[1-(1-methylpiperidin-4-yl)piperidin-3-yl]-3-(thiophen-3-yl)propanamide

• ChemBase编号: 717664
• 分子式: C18H29N3OS
• 平均质量: 335.50736
• 单一同位素质量: 335.20313356
• SMILES: N1(C2CCN(CC2)C)CC(NC(=O)CCc2cscc2)CCC1
• Canonical SMILES: CN1CCC(CC1)N1CCCC(C1)NC(=O)CCc1cscc1
• InChI: InChI=1S/C18H29N3OS/c1-20-10-6-17(7-11-20)21-9-2-3-16(13-21)19-18(22)5-4-15-8-12-23-14-15/h8,12,14,16-17H,2-7,9-11,13H2,1H3,(H,19,22)
• InChIKey: HVGWMXAQHUSYCI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[1-(1-methylpiperidin-4-yl)piperidin-3-yl]-3-(thiophen-3-yl)propanamide
• IUPAC传统名: N-[1-(1-methylpiperidin-4-yl)piperidin-3-yl]-3-(thiophen-3-yl)propanamide
• 别名: N-(1'-methyl-1,4'-bipiperidin-3-yl)-3-(3-thienyl)propanamide

理论计算性质

JChem

• Acid pKa: 15.863983
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -3.0500052
• LogD (pH = 7.4): -0.39568573
• Log P: 1.7637534
• 摩尔折射率: 96.4727 cm^3
• 极化性: 37.560738 Å^3
• 极化表面积: 35.58 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: 1
• Log P: 1.82
• LOG S: -2.32
• 极化表面积: 35.58 Å^2
• 可自由旋转的化学键: 5