1-[4-(3-methylphenoxy)piperidin-1-yl]-2-(morpholin-4-yl)-2-(pyridin-3-yl)ethan-1-one

• ChemBase编号: 605207
• 分子式: C23H29N3O3
• 平均质量: 395.49466
• 单一同位素质量: 395.2208918
• SMILES: C(=O)(N1CCC(Oc2cc(ccc2)C)CC1)C(N1CCOCC1)c1cnccc1
• Canonical SMILES: Cc1cccc(c1)OC1CCN(CC1)C(=O)C(c1cccnc1)N1CCOCC1
• InChI: InChI=1S/C23H29N3O3/c1-18-4-2-6-21(16-18)29-20-7-10-26(11-8-20)23(27)22(19-5-3-9-24-17-19)25-12-14-28-15-13-25/h2-6,9,16-17,20,22H,7-8,10-15H2,1H3
• InChIKey: FXBQMINWMSIHEE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[4-(3-methylphenoxy)piperidin-1-yl]-2-(morpholin-4-yl)-2-(pyridin-3-yl)ethan-1-one
• IUPAC传统名: 1-[4-(3-methylphenoxy)piperidin-1-yl]-2-(morpholin-4-yl)-2-(pyridin-3-yl)ethanone
• 别名: 4-[2-[4-(3-methylphenoxy)-1-piperidinyl]-2-oxo-1-(3-pyridinyl)ethyl]morpholine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.7903044
• LogD (pH = 7.4): 1.9715887
• Log P: 1.9744514
• 摩尔折射率: 111.9892 cm^3
• 极化性: 43.686985 Å^3
• 极化表面积: 54.9 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: 2.46
• LOG S: -2.88
• 极化表面积: 54.9 Å^2
• 可自由旋转的化学键: 5