(2E)-1-{4-[2-(3-methoxyphenyl)-1-[methyl(pyridin-4-ylmethyl)amino]ethyl]piperidin-1-yl}-4-methylpent-2-en-1-one

• ChemBase编号: 546274
• 分子式: C27H37N3O2
• 平均质量: 435.60158
• 单一同位素质量: 435.28857744
• SMILES: N1(C(=O)/C=C/C(C)C)CCC(C(N(Cc2ccncc2)C)Cc2cc(OC)ccc2)CC1
• Canonical SMILES: COc1cccc(c1)CC(N(Cc1ccncc1)C)C1CCN(CC1)C(=O)/C=C/C(C)C
• InChI: InChI=1S/C27H37N3O2/c1-21(2)8-9-27(31)30-16-12-24(13-17-30)26(19-23-6-5-7-25(18-23)32-4)29(3)20-22-10-14-28-15-11-22/h5-11,14-15,18,21,24,26H,12-13,16-17,19-20H2,1-4H3/b9-8+
• InChIKey: RCECPEZMLNXNDK-CMDGGOBGSA-N

名称和登记号

名称

• IUPAC标准名: (2E)-1-{4-[2-(3-methoxyphenyl)-1-[methyl(pyridin-4-ylmethyl)amino]ethyl]piperidin-1-yl}-4-methylpent-2-en-1-one
• IUPAC传统名: (2E)-1-{4-[2-(3-methoxyphenyl)-1-[methyl(pyridin-4-ylmethyl)amino]ethyl]piperidin-1-yl}-4-methylpent-2-en-1-one
• 别名: (2-(3-methoxyphenyl)-1-{1-[(2E)-4-methyl-2-pentenoyl]-4-piperidinyl}ethyl)methyl(4-pyridinylmethyl)amine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.79767275
• LogD (pH = 7.4): 2.0329993
• Log P: 4.2010174
• 摩尔折射率: 131.9559 cm^3
• 极化性: 50.87029 Å^3
• 极化表面积: 45.67 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 4.35
• LOG S: -3.33
• 极化表面积: 45.67 Å^2
• 可自由旋转的化学键: 7