4-({4-[3-(4-methylpiperidine-1-carbonyl)piperidin-1-yl]piperidin-1-yl}methyl)pyridine

• ChemBase编号: 374247
• 分子式: C23H36N4O
• 平均质量: 384.55814
• 单一同位素质量: 384.28891179
• SMILES: C(=O)(C1CN(C2CCN(CC2)Cc2ccncc2)CCC1)N1CCC(CC1)C
• Canonical SMILES: CC1CCN(CC1)C(=O)C1CCCN(C1)C1CCN(CC1)Cc1ccncc1
• InChI: InChI=1S/C23H36N4O/c1-19-6-15-26(16-7-19)23(28)21-3-2-12-27(18-21)22-8-13-25(14-9-22)17-20-4-10-24-11-5-20/h4-5,10-11,19,21-22H,2-3,6-9,12-18H2,1H3
• InChIKey: RWOXRUQGIHZJMD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-({4-[3-(4-methylpiperidine-1-carbonyl)piperidin-1-yl]piperidin-1-yl}methyl)pyridine
• IUPAC传统名: 4-({4-[3-(4-methylpiperidine-1-carbonyl)piperidin-1-yl]piperidin-1-yl}methyl)pyridine
• 别名: 3-[(4-methylpiperidin-1-yl)carbonyl]-1'-(pyridin-4-ylmethyl)-1,4'-bipiperidine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -2.9602945
• LogD (pH = 7.4): -0.9725557
• Log P: 1.7305892
• 摩尔折射率: 114.429 cm^3
• 极化性: 44.658 Å^3
• 极化表面积: 39.68 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.4
• LOG S: -2.75
• 极化表面积: 39.68 Å^2
• 可自由旋转的化学键: 4