1-[4-(3-methylphenoxy)piperidin-1-yl]-3-(pyridin-4-yl)propan-1-one

• ChemBase编号: 731066
• 分子式: C20H24N2O2
• 平均质量: 324.41676
• 单一同位素质量: 324.18377802
• SMILES: N1(C(=O)CCc2ccncc2)CCC(Oc2cc(ccc2)C)CC1
• Canonical SMILES: Cc1cccc(c1)OC1CCN(CC1)C(=O)CCc1ccncc1
• InChI: InChI=1S/C20H24N2O2/c1-16-3-2-4-19(15-16)24-18-9-13-22(14-10-18)20(23)6-5-17-7-11-21-12-8-17/h2-4,7-8,11-12,15,18H,5-6,9-10,13-14H2,1H3
• InChIKey: BEWRLSSRZYLRGU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[4-(3-methylphenoxy)piperidin-1-yl]-3-(pyridin-4-yl)propan-1-one
• IUPAC传统名: 1-[4-(3-methylphenoxy)piperidin-1-yl]-3-(pyridin-4-yl)propan-1-one
• 别名: 4-{3-[4-(3-methylphenoxy)-1-piperidinyl]-3-oxopropyl}pyridine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.5273666
• LogD (pH = 7.4): 2.6421914
• Log P: 2.6439326
• 摩尔折射率: 94.4507 cm^3
• 极化性: 36.678005 Å^3
• 极化表面积: 42.43 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: 3
• 质子供体: 0
• Log P: 3.11
• LOG S: -2.92
• 极化表面积: 42.43 Å^2
• 可自由旋转的化学键: 5