(2E)-1-[4-(3-{[methyl(naphthalen-1-ylmethyl)amino]methyl}phenoxy)piperidin-1-yl]-3-(thiophen-2-yl)prop-2-en-1-one

• ChemBase编号: 753275
• 分子式: C31H32N2O2S
• 平均质量: 496.66298
• 单一同位素质量: 496.21844927
• SMILES: N1(C(=O)/C=C/c2sccc2)CCC(Oc2cc(CN(Cc3c4c(ccc3)cccc4)C)ccc2)CC1
• Canonical SMILES: CN(Cc1cccc2c1cccc2)Cc1cccc(c1)OC1CCN(CC1)C(=O)/C=C/c1cccs1
• InChI: InChI=1S/C31H32N2O2S/c1-32(23-26-10-5-9-25-8-2-3-13-30(25)26)22-24-7-4-11-28(21-24)35-27-16-18-33(19-17-27)31(34)15-14-29-12-6-20-36-29/h2-15,20-21,27H,16-19,22-23H2,1H3/b15-14+
• InChIKey: LSNKNYAMKLRYLE-CCEZHUSRSA-N

名称和登记号

名称

• IUPAC标准名: (2E)-1-[4-(3-{[methyl(naphthalen-1-ylmethyl)amino]methyl}phenoxy)piperidin-1-yl]-3-(thiophen-2-yl)prop-2-en-1-one
• IUPAC传统名: (2E)-1-[4-(3-{[methyl(naphthalen-1-ylmethyl)amino]methyl}phenoxy)piperidin-1-yl]-3-(thiophen-2-yl)prop-2-en-1-one
• 别名: N-methyl-1-(1-naphthyl)-N-[3-({1-[(2E)-3-(2-thienyl)-2-propenoyl]-4-piperidinyl}oxy)benzyl]methanamine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.8198755
• LogD (pH = 7.4): 4.43423
• Log P: 5.996935
• 摩尔折射率: 149.1551 cm^3
• 极化性: 58.501266 Å^3
• 极化表面积: 32.78 Å^2
• 可自由旋转的化学键: 8
• 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: -6.7
• 极化表面积: 32.78 Å^2
• 可自由旋转的化学键: 8