2-methyl-2-({1-[1-(pyridin-4-ylmethyl)piperidin-4-yl]piperidin-3-yl}formamido)propanamide

• ChemBase编号: 484027
• 分子式: C21H33N5O2
• 平均质量: 387.51902
• 单一同位素质量: 387.26342532
• SMILES: C(=O)(C1CN(C2CCN(CC2)Cc2ccncc2)CCC1)NC(C(=O)N)(C)C
• Canonical SMILES: O=C(C1CCCN(C1)C1CCN(CC1)Cc1ccncc1)NC(C(=O)N)(C)C
• InChI: InChI=1S/C21H33N5O2/c1-21(2,20(22)28)24-19(27)17-4-3-11-26(15-17)18-7-12-25(13-8-18)14-16-5-9-23-10-6-16/h5-6,9-10,17-18H,3-4,7-8,11-15H2,1-2H3,(H2,22,28)(H,24,27)
• InChIKey: ZMJQMEAFHYJWFZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methyl-2-({1-[1-(pyridin-4-ylmethyl)piperidin-4-yl]piperidin-3-yl}formamido)propanamide
• IUPAC传统名: 2-methyl-2-({1-[1-(pyridin-4-ylmethyl)piperidin-4-yl]piperidin-3-yl}formamido)propanamide
• 别名: N-(2-amino-1,1-dimethyl-2-oxoethyl)-1'-(pyridin-4-ylmethyl)-1,4'-bipiperidine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 12.831276
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -4.637269
• LogD (pH = 7.4): -2.5932844
• Log P: 0.042098664
• 摩尔折射率: 109.9557 cm^3
• 极化性: 42.904747 Å^3
• 极化表面积: 91.56 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: 5
• 质子供体: 2
• Log P: 0.0
• LOG S: -2.04
• 极化表面积: 91.56 Å^2
• 可自由旋转的化学键: 6