N-methyl-N-(pyrazin-2-ylmethyl)-1-[1-(pyridin-4-ylmethyl)piperidin-4-yl]piperidine-3-carboxamide

• ChemBase编号: 774346
• 分子式: C23H32N6O
• 平均质量: 408.53978
• 单一同位素质量: 408.26375967
• SMILES: C(=O)(C1CN(C2CCN(CC2)Cc2ccncc2)CCC1)N(Cc1nccnc1)C
• Canonical SMILES: O=C(N(Cc1cnccn1)C)C1CCCN(C1)C1CCN(CC1)Cc1ccncc1
• InChI: InChI=1S/C23H32N6O/c1-27(18-21-15-25-10-11-26-21)23(30)20-3-2-12-29(17-20)22-6-13-28(14-7-22)16-19-4-8-24-9-5-19/h4-5,8-11,15,20,22H,2-3,6-7,12-14,16-18H2,1H3
• InChIKey: QBUFIIAUJAEERJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): -4.7188478
• LogD (pH = 7.4): -2.739006
• Log P: -0.03619594
• 摩尔折射率: 117.515 cm^3
• 极化性: 45.811203 Å^3
• 极化表面积: 65.46 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: 6
• 质子供体: 0
• Log P: -0.29
• LOG S: -1.94
• 极化表面积: 65.46 Å^2
• 可自由旋转的化学键: 6