N-(pyridin-3-ylmethyl)-1-[1-(thiophen-3-ylmethyl)piperidin-4-yl]piperidine-4-carboxamide

• ChemBase编号: 579973
• 分子式: C22H30N4OS
• 平均质量: 398.5648
• 单一同位素质量: 398.2140326
• SMILES: N1(C2CCN(Cc3cscc3)CC2)CCC(C(=O)NCc2cnccc2)CC1
• Canonical SMILES: O=C(C1CCN(CC1)C1CCN(CC1)Cc1cscc1)NCc1cccnc1
• InChI: InChI=1S/C22H30N4OS/c27-22(24-15-18-2-1-8-23-14-18)20-3-11-26(12-4-20)21-5-9-25(10-6-21)16-19-7-13-28-17-19/h1-2,7-8,13-14,17,20-21H,3-6,9-12,15-16H2,(H,24,27)
• InChIKey: NQVKLQCLEQUKHU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(pyridin-3-ylmethyl)-1-[1-(thiophen-3-ylmethyl)piperidin-4-yl]piperidine-4-carboxamide
• IUPAC传统名: N-(pyridin-3-ylmethyl)-1-[1-(thiophen-3-ylmethyl)piperidin-4-yl]piperidine-4-carboxamide
• 别名: N-(3-pyridinylmethyl)-1'-(3-thienylmethyl)-1,4'-bipiperidine-4-carboxamide

理论计算性质

JChem

• Acid pKa: 15.451837
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -3.167764
• LogD (pH = 7.4): -0.8291438
• Log P: 1.7185354
• 摩尔折射率: 114.7141 cm^3
• 极化性: 44.41073 Å^3
• 极化表面积: 48.47 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: 0.74
• LOG S: -2.75
• 极化表面积: 48.47 Å^2
• 可自由旋转的化学键: 6