(2E)-1-[4-(4-{[methyl(quinolin-6-ylmethyl)amino]methyl}phenoxy)piperidin-1-yl]-3-(thiophen-2-yl)prop-2-en-1-one

• ChemBase编号: 597328
• 分子式: C30H31N3O2S
• 平均质量: 497.65104
• 单一同位素质量: 497.21369825
• SMILES: N1(C(=O)/C=C/c2sccc2)CCC(CC1)Oc1ccc(CN(Cc2cc3c(nccc3)cc2)C)cc1
• Canonical SMILES: CN(Cc1ccc2c(c1)cccn2)Cc1ccc(cc1)OC1CCN(CC1)C(=O)/C=C/c1cccs1
• InChI: InChI=1S/C30H31N3O2S/c1-32(22-24-8-12-29-25(20-24)4-2-16-31-29)21-23-6-9-26(10-7-23)35-27-14-17-33(18-15-27)30(34)13-11-28-5-3-19-36-28/h2-13,16,19-20,27H,14-15,17-18,21-22H2,1H3/b13-11+
• InChIKey: IADCWLLZVQYFNW-ACCUITESSA-N

名称和登记号

名称

• IUPAC标准名: (2E)-1-[4-(4-{[methyl(quinolin-6-ylmethyl)amino]methyl}phenoxy)piperidin-1-yl]-3-(thiophen-2-yl)prop-2-en-1-one
• IUPAC传统名: (2E)-1-[4-(4-{[methyl(quinolin-6-ylmethyl)amino]methyl}phenoxy)piperidin-1-yl]-3-(thiophen-2-yl)prop-2-en-1-one
• 别名: N-methyl-1-(6-quinolinyl)-N-[4-({1-[(2E)-3-(2-thienyl)-2-propenoyl]-4-piperidinyl}oxy)benzyl]methanamine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.1733832
• LogD (pH = 7.4): 3.9084127
• Log P: 5.165113
• 摩尔折射率: 146.6262 cm^3
• 极化性: 57.58515 Å^3
• 极化表面积: 45.67 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: 4
• 质子供体: 0
• Log P: 4.37
• LOG S: -6.08
• 极化表面积: 45.67 Å^2
• 可自由旋转的化学键: 8