N-[2-(1H-imidazol-4-yl)ethyl]-1-[1-(pyridin-4-ylmethyl)piperidin-4-yl]piperidine-3-carboxamide

• ChemBase编号: 648309
• 分子式: C22H32N6O
• 平均质量: 396.52908
• 单一同位素质量: 396.26375967
• SMILES: N1(CC(C(=O)NCCc2nc[nH]c2)CCC1)C1CCN(CC1)Cc1ccncc1
• Canonical SMILES: O=C(C1CCCN(C1)C1CCN(CC1)Cc1ccncc1)NCCc1c[nH]cn1
• InChI: InChI=1S/C22H32N6O/c29-22(25-10-5-20-14-24-17-26-20)19-2-1-11-28(16-19)21-6-12-27(13-7-21)15-18-3-8-23-9-4-18/h3-4,8-9,14,17,19,21H,1-2,5-7,10-13,15-16H2,(H,24,26)(H,25,29)
• InChIKey: OXBSOMABXNHGRA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(1H-imidazol-4-yl)ethyl]-1-[1-(pyridin-4-ylmethyl)piperidin-4-yl]piperidine-3-carboxamide
• IUPAC传统名: N-[2-(1H-imidazol-4-yl)ethyl]-1-[1-(pyridin-4-ylmethyl)piperidin-4-yl]piperidine-3-carboxamide
• 别名: N-[2-(1H-imidazol-4-yl)ethyl]-1'-(pyridin-4-ylmethyl)-1,4'-bipiperidine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 13.101426
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -5.167044
• LogD (pH = 7.4): -2.5030587
• Log P: 0.29401556
• 摩尔折射率: 114.5863 cm^3
• 极化性: 44.41971 Å^3
• 极化表面积: 77.15 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: 5
• 质子供体: 2
• Log P: -0.08
• LOG S: -2.03
• 极化表面积: 77.15 Å^2
• 可自由旋转的化学键: 7