N-(pyridin-2-ylmethyl)-1-[1-(thiophen-2-ylmethyl)piperidin-4-yl]piperidine-4-carboxamide

• ChemBase编号: 794618
• 分子式: C22H30N4OS
• 平均质量: 398.5648
• 单一同位素质量: 398.2140326
• SMILES: N1(C2CCN(Cc3sccc3)CC2)CCC(C(=O)NCc2ncccc2)CC1
• Canonical SMILES: O=C(C1CCN(CC1)C1CCN(CC1)Cc1cccs1)NCc1ccccn1
• InChI: InChI=1S/C22H30N4OS/c27-22(24-16-19-4-1-2-10-23-19)18-6-13-26(14-7-18)20-8-11-25(12-9-20)17-21-5-3-15-28-21/h1-5,10,15,18,20H,6-9,11-14,16-17H2,(H,24,27)
• InChIKey: JNMFNFGDBLUXLR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(pyridin-2-ylmethyl)-1-[1-(thiophen-2-ylmethyl)piperidin-4-yl]piperidine-4-carboxamide
• IUPAC传统名: N-(pyridin-2-ylmethyl)-1-[1-(thiophen-2-ylmethyl)piperidin-4-yl]piperidine-4-carboxamide
• 别名: N-(2-pyridinylmethyl)-1'-(2-thienylmethyl)-1,4'-bipiperidine-4-carboxamide

理论计算性质

JChem

• Acid pKa: 15.400445
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -3.101254
• LogD (pH = 7.4): -0.66514087
• Log P: 1.9324467
• 摩尔折射率: 113.976 cm^3
• 极化性: 44.414234 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: -3.0
• 极化表面积: 48.47 Å^2
• 可自由旋转的化学键: 6