N-methyl-N-(1-methylpiperidin-4-yl)-3-[1-(pyridazine-4-carbonyl)piperidin-3-yl]propanamide

• ChemBase编号: 497284
• 分子式: C20H31N5O2
• 平均质量: 373.49244
• 单一同位素质量: 373.24777526
• SMILES: N1(C(=O)c2cnncc2)CC(CCC(=O)N(C2CCN(CC2)C)C)CCC1
• Canonical SMILES: CN1CCC(CC1)N(C(=O)CCC1CCCN(C1)C(=O)c1ccnnc1)C
• InChI: InChI=1S/C20H31N5O2/c1-23-12-8-18(9-13-23)24(2)19(26)6-5-16-4-3-11-25(15-16)20(27)17-7-10-21-22-14-17/h7,10,14,16,18H,3-6,8-9,11-13,15H2,1-2H3
• InChIKey: NXTGTTZIDRUPFQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-N-(1-methylpiperidin-4-yl)-3-[1-(pyridazine-4-carbonyl)piperidin-3-yl]propanamide
• IUPAC传统名: N-methyl-N-(1-methylpiperidin-4-yl)-3-[1-(pyridazine-4-carbonyl)piperidin-3-yl]propanamide
• 别名: N-methyl-N-(1-methylpiperidin-4-yl)-3-[1-(pyridazin-4-ylcarbonyl)piperidin-3-yl]propanamide

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -3.3956916
• LogD (pH = 7.4): -1.6551266
• Log P: -0.47475398
• 摩尔折射率: 107.1839 cm^3
• 极化性: 40.292213 Å^3
• 极化表面积: 69.64 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: 0
• Log P: -1.29
• LOG S: -2.13
• 极化表面积: 69.64 Å^2
• 可自由旋转的化学键: 5