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

• ChemBase编号: 836483
• 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(Cc2cnccc2)CCOC)Cc2ccccc2)CC1
• Canonical SMILES: COCCN(C(C1CCN(CC1)C(=O)/C=C/c1ccccc1)Cc1ccccc1)Cc1cccnc1
• InChI: InChI=1S/C31H37N3O2/c1-36-22-21-34(25-28-13-8-18-32-24-28)30(23-27-11-6-3-7-12-27)29-16-19-33(20-17-29)31(35)15-14-26-9-4-2-5-10-26/h2-15,18,24,29-30H,16-17,19-23,25H2,1H3/b15-14+
• InChIKey: SHAJYIPCPDRMDD-CCEZHUSRSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.4637393
• LogD (pH = 7.4): 2.8800714
• Log P: 4.7966294
• 摩尔折射率: 147.4816 cm^3
• 极化性: 56.89448 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: -5.67
• 极化表面积: 45.67 Å^2
• 可自由旋转的化学键: 10