N-(2-methoxyethyl)-1-[1-(quinolin-4-yl)piperidin-4-yl]piperidine-3-carboxamide

• ChemBase编号: 334188
• 分子式: C23H32N4O2
• 平均质量: 396.52578
• 单一同位素质量: 396.25252628
• SMILES: N1(CC(C(=O)NCCOC)CCC1)C1CCN(c2c3c(ncc2)cccc3)CC1
• Canonical SMILES: COCCNC(=O)C1CCCN(C1)C1CCN(CC1)c1ccnc2c1cccc2
• InChI: InChI=1S/C23H32N4O2/c1-29-16-12-25-23(28)18-5-4-13-27(17-18)19-9-14-26(15-10-19)22-8-11-24-21-7-3-2-6-20(21)22/h2-3,6-8,11,18-19H,4-5,9-10,12-17H2,1H3,(H,25,28)
• InChIKey: PGUQPGOFPGPSHS-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.81945
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -2.873169
• LogD (pH = 7.4): -1.1046922
• Log P: 1.8645265
• 摩尔折射率: 115.8493 cm^3
• 极化性: 45.83834 Å^3
• 极化表面积: 57.7 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: 1
• Log P: 2.15
• LOG S: -3.93
• 极化表面积: 57.7 Å^2
• 可自由旋转的化学键: 6