3-(2-methylphenyl)-1-[4-(morpholin-4-ylmethyl)piperidin-1-yl]-3-phenylpropan-1-one

• ChemBase编号: 595228
• 分子式: C26H34N2O2
• 平均质量: 406.56036
• 单一同位素质量: 406.26202834
• SMILES: C(=O)(N1CCC(CN2CCOCC2)CC1)CC(c1c(C)cccc1)c1ccccc1
• Canonical SMILES: O=C(N1CCC(CC1)CN1CCOCC1)CC(c1ccccc1C)c1ccccc1
• InChI: InChI=1S/C26H34N2O2/c1-21-7-5-6-10-24(21)25(23-8-3-2-4-9-23)19-26(29)28-13-11-22(12-14-28)20-27-15-17-30-18-16-27/h2-10,22,25H,11-20H2,1H3
• InChIKey: DTTKLZQPZYSBIA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(2-methylphenyl)-1-[4-(morpholin-4-ylmethyl)piperidin-1-yl]-3-phenylpropan-1-one
• IUPAC传统名: 3-(2-methylphenyl)-1-[4-(morpholin-4-ylmethyl)piperidin-1-yl]-3-phenylpropan-1-one
• 别名: 4-({1-[3-(2-methylphenyl)-3-phenylpropanoyl]-4-piperidinyl}methyl)morpholine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.5591978
• LogD (pH = 7.4): 3.303571
• Log P: 3.8991232
• 摩尔折射率: 122.6106 cm^3
• 极化性: 47.618202 Å^3
• 极化表面积: 32.78 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 3.43
• LOG S: -3.95
• 极化表面积: 32.78 Å^2
• 可自由旋转的化学键: 6