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

• ChemBase编号: 326378
• 分子式: C25H32N2O3
• 平均质量: 408.53318
• 单一同位素质量: 408.24129289
• SMILES: C(=O)(N(C1c2c(CCC1)cccc2)C)c1cc(c(OC2CCN(CC2)C)cc1)OC
• Canonical SMILES: COc1cc(ccc1OC1CCN(CC1)C)C(=O)N(C1CCCc2c1cccc2)C
• InChI: InChI=1S/C25H32N2O3/c1-26-15-13-20(14-16-26)30-23-12-11-19(17-24(23)29-3)25(28)27(2)22-10-6-8-18-7-4-5-9-21(18)22/h4-5,7,9,11-12,17,20,22H,6,8,10,13-16H2,1-3H3
• InChIKey: IGCWAKRGOUXWIV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.86638004
• LogD (pH = 7.4): 2.6260216
• Log P: 3.695968
• 摩尔折射率: 120.1017 cm^3
• 极化性: 46.19556 Å^3
• 极化表面积: 42.01 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: 4
• 质子供体: 0
• Log P: 3.55
• LOG S: -3.9
• 极化表面积: 42.01 Å^2
• 可自由旋转的化学键: 4