N-methyl-4-{[1-(2-phenylethyl)piperidin-4-yl]oxy}-N-[1-(pyrimidin-4-yl)ethyl]benzamide

• ChemBase编号: 657476
• 分子式: C27H32N4O2
• 平均质量: 444.56858
• 单一同位素质量: 444.25252628
• SMILES: C(=O)(N(C(c1ncncc1)C)C)c1ccc(OC2CCN(CC2)CCc2ccccc2)cc1
• Canonical SMILES: CC(N(C(=O)c1ccc(cc1)OC1CCN(CC1)CCc1ccccc1)C)c1ccncn1
• InChI: InChI=1S/C27H32N4O2/c1-21(26-12-16-28-20-29-26)30(2)27(32)23-8-10-24(11-9-23)33-25-14-18-31(19-15-25)17-13-22-6-4-3-5-7-22/h3-12,16,20-21,25H,13-15,17-19H2,1-2H3
• InChIKey: RLQVYTJLNGVFPA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-4-{[1-(2-phenylethyl)piperidin-4-yl]oxy}-N-[1-(pyrimidin-4-yl)ethyl]benzamide
• IUPAC传统名: N-methyl-4-{[1-(2-phenylethyl)piperidin-4-yl]oxy}-N-[1-(pyrimidin-4-yl)ethyl]benzamide
• 别名: N-methyl-4-{[1-(2-phenylethyl)-4-piperidinyl]oxy}-N-[1-(4-pyrimidinyl)ethyl]benzamide

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.49113595
• LogD (pH = 7.4): 2.1511304
• Log P: 3.6047063
• 摩尔折射率: 131.4603 cm^3
• 极化性: 50.37435 Å^3
• 极化表面积: 58.56 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 2.85
• LOG S: -4.38
• 极化表面积: 58.56 Å^2
• 可自由旋转的化学键: 8