N-methyl-N-(1-methylpiperidin-4-yl)-3-[1-(quinolin-2-ylmethyl)piperidin-3-yl]propanamide

• ChemBase编号: 334082
• 分子式: C25H36N4O
• 平均质量: 408.57954
• 单一同位素质量: 408.28891179
• SMILES: n1c2c(ccc1CN1CC(CCC(=O)N(C3CCN(CC3)C)C)CCC1)cccc2
• Canonical SMILES: CN1CCC(CC1)N(C(=O)CCC1CCCN(C1)Cc1ccc2c(n1)cccc2)C
• InChI: InChI=1S/C25H36N4O/c1-27-16-13-23(14-17-27)28(2)25(30)12-9-20-6-5-15-29(18-20)19-22-11-10-21-7-3-4-8-24(21)26-22/h3-4,7-8,10-11,20,23H,5-6,9,12-19H2,1-2H3
• InChIKey: JFHQNXCPLZSZCW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-N-(1-methylpiperidin-4-yl)-3-[1-(quinolin-2-ylmethyl)piperidin-3-yl]propanamide
• IUPAC传统名: N-methyl-N-(1-methylpiperidin-4-yl)-3-[1-(quinolin-2-ylmethyl)piperidin-3-yl]propanamide
• 别名: N-methyl-N-(1-methyl-4-piperidinyl)-3-[1-(2-quinolinylmethyl)-3-piperidinyl]propanamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -2.8211873
• LogD (pH = 7.4): 0.6874323
• Log P: 2.6052194
• 摩尔折射率: 122.5475 cm^3
• 极化性: 49.26654 Å^3
• 极化表面积: 39.68 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: 4
• 质子供体: 0
• Log P: 2.14
• LOG S: -2.41
• 极化表面积: 39.68 Å^2
• 可自由旋转的化学键: 6