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

• ChemBase编号: 772172
• 分子式: C23H32N6O
• 平均质量: 408.53978
• 单一同位素质量: 408.26375967
• SMILES: C(=O)(C1CN(C2CCN(Cc3cnccc3)CC2)CCC1)N(Cc1nccnc1)C
• Canonical SMILES: O=C(C1CCCN(C1)C1CCN(CC1)Cc1cccnc1)N(Cc1cnccn1)C
• InChI: InChI=1S/C23H32N6O/c1-27(18-21-15-25-9-10-26-21)23(30)20-5-3-11-29(17-20)22-6-12-28(13-7-22)16-19-4-2-8-24-14-19/h2,4,8-10,14-15,20,22H,3,5-7,11-13,16-18H2,1H3
• InChIKey: MKRAQPMZZCNZEI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-N-(pyrazin-2-ylmethyl)-1-[1-(pyridin-3-ylmethyl)piperidin-4-yl]piperidine-3-carboxamide
• IUPAC传统名: N-methyl-N-(pyrazin-2-ylmethyl)-1-[1-(pyridin-3-ylmethyl)piperidin-4-yl]piperidine-3-carboxamide
• 别名: N-methyl-N-(pyrazin-2-ylmethyl)-1'-(pyridin-3-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): -4.6293254
• LogD (pH = 7.4): -2.710521
• Log P: -0.03619594
• 摩尔折射率: 117.515 cm^3
• 极化性: 45.81146 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