1-(1-methylpiperidin-4-yl)-N-[1-(thiophen-3-yl)ethyl]piperidine-4-carboxamide

• ChemBase编号: 682515
• 分子式: C18H29N3OS
• 平均质量: 335.50736
• 单一同位素质量: 335.20313356
• SMILES: C(=O)(NC(c1cscc1)C)C1CCN(C2CCN(CC2)C)CC1
• Canonical SMILES: CN1CCC(CC1)N1CCC(CC1)C(=O)NC(c1cscc1)C
• InChI: InChI=1S/C18H29N3OS/c1-14(16-7-12-23-13-16)19-18(22)15-3-10-21(11-4-15)17-5-8-20(2)9-6-17/h7,12-15,17H,3-6,8-11H2,1-2H3,(H,19,22)
• InChIKey: LSDCVGNURBARHH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(1-methylpiperidin-4-yl)-N-[1-(thiophen-3-yl)ethyl]piperidine-4-carboxamide
• IUPAC传统名: 1-(1-methylpiperidin-4-yl)-N-[1-(thiophen-3-yl)ethyl]piperidine-4-carboxamide
• 别名: 1'-methyl-N-[1-(3-thienyl)ethyl]-1,4'-bipiperidine-4-carboxamide

理论计算性质

JChem

• Acid pKa: 15.533692
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -3.4565496
• LogD (pH = 7.4): -1.1096758
• Log P: 1.6283097
• 摩尔折射率: 96.6772 cm^3
• 极化性: 37.558784 Å^3
• 极化表面积: 35.58 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 1.96
• LOG S: -3.32
• 极化表面积: 35.58 Å^2
• 可自由旋转的化学键: 4