(2E)-1-(4-{1-[(2-methoxyethyl)(pyridin-2-ylmethyl)amino]-2-phenylethyl}piperidin-1-yl)-3-phenylprop-2-en-1-one

• ChemBase编号: 358008
• 分子式: C31H37N3O2
• 平均质量: 483.64438
• 单一同位素质量: 483.28857744
• SMILES: N1(C(=O)/C=C/c2ccccc2)CCC(C(N(Cc2ncccc2)CCOC)Cc2ccccc2)CC1
• Canonical SMILES: COCCN(C(C1CCN(CC1)C(=O)/C=C/c1ccccc1)Cc1ccccc1)Cc1ccccn1
• InChI: InChI=1S/C31H37N3O2/c1-36-23-22-34(25-29-14-8-9-19-32-29)30(24-27-12-6-3-7-13-27)28-17-20-33(21-18-28)31(35)16-15-26-10-4-2-5-11-26/h2-16,19,28,30H,17-18,20-25H2,1H3/b16-15+
• InChIKey: HGZSYVTWZOTZDD-FOCLMDBBSA-N

名称和登记号

名称

• IUPAC标准名: (2E)-1-(4-{1-[(2-methoxyethyl)(pyridin-2-ylmethyl)amino]-2-phenylethyl}piperidin-1-yl)-3-phenylprop-2-en-1-one
• IUPAC传统名: (2E)-1-(4-{1-[(2-methoxyethyl)(pyridin-2-ylmethyl)amino]-2-phenylethyl}piperidin-1-yl)-3-phenylprop-2-en-1-one
• 别名: (2-methoxyethyl)(2-phenyl-1-{1-[(2E)-3-phenyl-2-propenoyl]-4-piperidinyl}ethyl)(2-pyridinylmethyl)amine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.006218
• LogD (pH = 7.4): 3.7576933
• Log P: 4.8781013
• 摩尔折射率: 146.9594 cm^3
• 极化性: 56.895348 Å^3
• 极化表面积: 45.67 Å^2
• 可自由旋转的化学键: 11
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 4.65
• LOG S: -4.76
• 极化表面积: 45.67 Å^2
• 可自由旋转的化学键: 10