1-[1-(pyridin-4-ylmethyl)piperidin-4-yl]-N-[(1s,4s)-4-aminocyclohexyl]piperidine-3-carboxamide

• ChemBase编号: 507142
• 分子式: C23H37N5O
• 平均质量: 399.57278
• 单一同位素质量: 399.29981083
• SMILES: C(=O)(C1CN(C2CCN(CC2)Cc2ccncc2)CCC1)N[C@@H]1CC[C@H](N)CC1
• Canonical SMILES: N[C@@H]1CC[C@@H](CC1)NC(=O)C1CCCN(C1)C1CCN(CC1)Cc1ccncc1
• InChI: InChI=1S/C23H37N5O/c24-20-3-5-21(6-4-20)26-23(29)19-2-1-13-28(17-19)22-9-14-27(15-10-22)16-18-7-11-25-12-8-18/h7-8,11-12,19-22H,1-6,9-10,13-17,24H2,(H,26,29)/t19?,20-,21+
• InChIKey: XYSOSYIQGOZRKL-SEJPIABJSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.955155
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -7.0224967
• LogD (pH = 7.4): -4.568544
• Log P: 0.675198
• 摩尔折射率: 117.1829 cm^3
• 极化性: 46.183098 Å^3
• 极化表面积: 74.49 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: 5
• 质子供体: 2
• Log P: 0.53
• LOG S: -1.27
• 极化表面积: 74.49 Å^2
• 可自由旋转的化学键: 5