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

• ChemBase编号: 718201
• 分子式: C25H33N3O3
• 平均质量: 423.54782
• 单一同位素质量: 423.25219193
• SMILES: c1(C(=O)N2CC(OC)CCC2)c(OC2CCN(Cc3ccncc3)CC2)ccc(c1)C
• Canonical SMILES: COC1CCCN(C1)C(=O)c1cc(C)ccc1OC1CCN(CC1)Cc1ccncc1
• InChI: InChI=1S/C25H33N3O3/c1-19-5-6-24(23(16-19)25(29)28-13-3-4-22(18-28)30-2)31-21-9-14-27(15-10-21)17-20-7-11-26-12-8-20/h5-8,11-12,16,21-22H,3-4,9-10,13-15,17-18H2,1-2H3
• InChIKey: FYGKEPONFGFFSV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-({4-[2-(3-methoxypiperidine-1-carbonyl)-4-methylphenoxy]piperidin-1-yl}methyl)pyridine
• IUPAC传统名: 4-({4-[2-(3-methoxypiperidine-1-carbonyl)-4-methylphenoxy]piperidin-1-yl}methyl)pyridine
• 别名: 4-[(4-{2-[(3-methoxy-1-piperidinyl)carbonyl]-4-methylphenoxy}-1-piperidinyl)methyl]pyridine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.13665447
• LogD (pH = 7.4): 1.8991066
• Log P: 2.5791843
• 摩尔折射率: 122.5957 cm^3
• 极化性: 47.152985 Å^3
• 极化表面积: 54.9 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: 5
• 质子供体: 0
• Log P: 2.42
• LOG S: -3.39
• 极化表面积: 54.9 Å^2
• 可自由旋转的化学键: 5