4-[(1-cyclopropanecarbonylpiperidin-4-yl)oxy]-N-methyl-N-(1,2,3,4-tetrahydronaphthalen-1-yl)benzamide

• ChemBase编号: 846200
• 分子式: C27H32N2O3
• 平均质量: 432.55458
• 单一同位素质量: 432.24129289
• SMILES: C(=O)(N(C1c2c(CCC1)cccc2)C)c1ccc(OC2CCN(C(=O)C3CC3)CC2)cc1
• Canonical SMILES: O=C(N1CCC(CC1)Oc1ccc(cc1)C(=O)N(C1CCCc2c1cccc2)C)C1CC1
• InChI: InChI=1S/C27H32N2O3/c1-28(25-8-4-6-19-5-2-3-7-24(19)25)26(30)20-11-13-22(14-12-20)32-23-15-17-29(18-16-23)27(31)21-9-10-21/h2-3,5,7,11-14,21,23,25H,4,6,8-10,15-18H2,1H3
• InChIKey: XNQWAVPHJBSMKU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(1-cyclopropanecarbonylpiperidin-4-yl)oxy]-N-methyl-N-(1,2,3,4-tetrahydronaphthalen-1-yl)benzamide
• IUPAC传统名: 4-[(1-cyclopropanecarbonylpiperidin-4-yl)oxy]-N-methyl-N-(1,2,3,4-tetrahydronaphthalen-1-yl)benzamide
• 别名: 4-{[1-(cyclopropylcarbonyl)-4-piperidinyl]oxy}-N-methyl-N-(1,2,3,4-tetrahydro-1-naphthalenyl)benzamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.8603294
• LogD (pH = 7.4): 3.8603296
• Log P: 3.8603296
• 摩尔折射率: 125.3089 cm^3
• 极化性: 48.151703 Å^3
• 极化表面积: 49.85 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: 3.0
• LOG S: -5.36
• 极化表面积: 49.85 Å^2
• 可自由旋转的化学键: 5