2-ethyl-1-(3-{4-[(4-phenylpiperidin-1-yl)methyl]phenoxymethyl}piperidin-1-yl)butan-1-one

• ChemBase编号: 417865
• 分子式: C30H42N2O2
• 平均质量: 462.66668
• 单一同位素质量: 462.32462859
• SMILES: N1(C(=O)C(CC)CC)CC(COc2ccc(CN3CCC(CC3)c3ccccc3)cc2)CCC1
• Canonical SMILES: CCC(C(=O)N1CCCC(C1)COc1ccc(cc1)CN1CCC(CC1)c1ccccc1)CC
• InChI: InChI=1S/C30H42N2O2/c1-3-26(4-2)30(33)32-18-8-9-25(22-32)23-34-29-14-12-24(13-15-29)21-31-19-16-28(17-20-31)27-10-6-5-7-11-27/h5-7,10-15,25-26,28H,3-4,8-9,16-23H2,1-2H3
• InChIKey: DEZIEPRVZGHWBE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-ethyl-1-(3-{4-[(4-phenylpiperidin-1-yl)methyl]phenoxymethyl}piperidin-1-yl)butan-1-one
• IUPAC传统名: 2-ethyl-1-(3-{4-[(4-phenylpiperidin-1-yl)methyl]phenoxymethyl}piperidin-1-yl)butan-1-one
• 别名: 1-(2-ethylbutanoyl)-3-({4-[(4-phenyl-1-piperidinyl)methyl]phenoxy}methyl)piperidine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.7195365
• LogD (pH = 7.4): 4.316429
• Log P: 5.916678
• 摩尔折射率: 140.6944 cm^3
• 极化性: 54.982777 Å^3
• 极化表面积: 32.78 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 5.66
• LOG S: -6.11
• 极化表面积: 32.78 Å^2
• 可自由旋转的化学键: 7