3-methoxy-1-{4-[4-(4-methyl-1,2,3,6-tetrahydropyridine-1-carbonyl)phenoxy]piperidin-1-yl}propan-1-one

• ChemBase编号: 760553
• 分子式: C22H30N2O4
• 平均质量: 386.4846
• 单一同位素质量: 386.22055745
• SMILES: C(=O)(N1CC=C(CC1)C)c1ccc(OC2CCN(C(=O)CCOC)CC2)cc1
• Canonical SMILES: COCCC(=O)N1CCC(CC1)Oc1ccc(cc1)C(=O)N1CCC(=CC1)C
• InChI: InChI=1S/C22H30N2O4/c1-17-7-12-24(13-8-17)22(26)18-3-5-19(6-4-18)28-20-9-14-23(15-10-20)21(25)11-16-27-2/h3-7,20H,8-16H2,1-2H3
• InChIKey: OCVXXLLKGFRLJB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-methoxy-1-{4-[4-(4-methyl-1,2,3,6-tetrahydropyridine-1-carbonyl)phenoxy]piperidin-1-yl}propan-1-one
• IUPAC传统名: 3-methoxy-1-{4-[4-(4-methyl-3,6-dihydro-2H-pyridine-1-carbonyl)phenoxy]piperidin-1-yl}propan-1-one
• 别名: 1-(4-{[1-(3-methoxypropanoyl)piperidin-4-yl]oxy}benzoyl)-4-methyl-1,2,3,6-tetrahydropyridine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.3178716
• LogD (pH = 7.4): 1.3178718
• Log P: 1.3178718
• 摩尔折射率: 109.6547 cm^3
• 极化性: 41.669296 Å^3
• 极化表面积: 59.08 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: 0
• Log P: 2.12
• LOG S: -3.83
• 极化表面积: 59.08 Å^2
• 可自由旋转的化学键: 6