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

• ChemBase编号: 578680
• 分子式: C26H35N3O3
• 平均质量: 437.5744
• 单一同位素质量: 437.267842
• SMILES: N1(C(=O)c2ccc(OC3CCN(Cc4ncccc4)CC3)cc2)CC(OCCC)CCC1
• Canonical SMILES: CCCOC1CCCN(C1)C(=O)c1ccc(cc1)OC1CCN(CC1)Cc1ccccn1
• InChI: InChI=1S/C26H35N3O3/c1-2-18-31-25-7-5-15-29(20-25)26(30)21-8-10-23(11-9-21)32-24-12-16-28(17-13-24)19-22-6-3-4-14-27-22/h3-4,6,8-11,14,24-25H,2,5,7,12-13,15-20H2,1H3
• InChIKey: QBOZYGCVJDVPMG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-({4-[4-(3-propoxypiperidine-1-carbonyl)phenoxy]piperidin-1-yl}methyl)pyridine
• IUPAC传统名: 2-({4-[4-(3-propoxypiperidine-1-carbonyl)phenoxy]piperidin-1-yl}methyl)pyridine
• 别名: 2-[(4-{4-[(3-propoxy-1-piperidinyl)carbonyl]phenoxy}-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): 1.3648969
• LogD (pH = 7.4): 2.8296118
• Log P: 3.026565
• 摩尔折射率: 126.3049 cm^3
• 极化性: 49.071163 Å^3
• 极化表面积: 54.9 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 2.98
• LOG S: -4.38
• 极化表面积: 54.9 Å^2
• 可自由旋转的化学键: 6