2-({4-[4-(3-methoxypiperidine-1-carbonyl)piperidin-1-yl]piperidin-1-yl}methyl)-6-methylpyridine

• ChemBase编号: 592800
• 分子式: C24H38N4O2
• 平均质量: 414.58412
• 单一同位素质量: 414.29947648
• SMILES: N1(C(=O)C2CCN(C3CCN(Cc4nc(ccc4)C)CC3)CC2)CC(OC)CCC1
• Canonical SMILES: COC1CCCN(C1)C(=O)C1CCN(CC1)C1CCN(CC1)Cc1cccc(n1)C
• InChI: InChI=1S/C24H38N4O2/c1-19-5-3-6-21(25-19)17-26-13-10-22(11-14-26)27-15-8-20(9-16-27)24(29)28-12-4-7-23(18-28)30-2/h3,5-6,20,22-23H,4,7-18H2,1-2H3
• InChIKey: OVYOHPHQZJLQRT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-({4-[4-(3-methoxypiperidine-1-carbonyl)piperidin-1-yl]piperidin-1-yl}methyl)-6-methylpyridine
• IUPAC传统名: 2-({4-[4-(3-methoxypiperidine-1-carbonyl)piperidin-1-yl]piperidin-1-yl}methyl)-6-methylpyridine
• 别名: 4-[(3-methoxy-1-piperidinyl)carbonyl]-1'-[(6-methyl-2-pyridinyl)methyl]-1,4'-bipiperidine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -2.9433737
• LogD (pH = 7.4): -1.2561036
• Log P: 1.0687275
• 摩尔折射率: 120.2164 cm^3
• 极化性: 47.10855 Å^3
• 极化表面积: 48.91 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: 0.36
• LOG S: -1.49
• 极化表面积: 48.91 Å^2
• 可自由旋转的化学键: 4