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

• ChemBase编号: 492434
• 分子式: C33H34FN3O2
• 平均质量: 523.6403632
• 单一同位素质量: 523.26350556
• SMILES: N1(C(=O)/C=C/c2cc(F)ccc2)CC(COc2cc(CN(Cc3cc4c(nccc4)cc3)C)ccc2)CCC1
• Canonical SMILES: CN(Cc1ccc2c(c1)cccn2)Cc1cccc(c1)OCC1CCCN(C1)C(=O)/C=C/c1cccc(c1)F
• InChI: InChI=1S/C33H34FN3O2/c1-36(22-27-12-14-32-29(18-27)9-4-16-35-32)21-26-7-3-11-31(20-26)39-24-28-8-5-17-37(23-28)33(38)15-13-25-6-2-10-30(34)19-25/h2-4,6-7,9-16,18-20,28H,5,8,17,21-24H2,1H3/b15-13+
• InChIKey: UOGPRVMGHIXUAH-FYWRMAATSA-N

名称和登记号

名称

• IUPAC标准名: (2E)-3-(3-fluorophenyl)-1-[3-(3-{[methyl(quinolin-6-ylmethyl)amino]methyl}phenoxymethyl)piperidin-1-yl]prop-2-en-1-one
• IUPAC传统名: (2E)-3-(3-fluorophenyl)-1-[3-(3-{[methyl(quinolin-6-ylmethyl)amino]methyl}phenoxymethyl)piperidin-1-yl]prop-2-en-1-one
• 别名: 1-[3-({1-[(2E)-3-(3-fluorophenyl)-2-propenoyl]-3-piperidinyl}methoxy)phenyl]-N-methyl-N-(6-quinolinylmethyl)methanamine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.9766772
• LogD (pH = 7.4): 4.732674
• Log P: 5.897091
• 摩尔折射率: 154.6719 cm^3
• 极化性: 60.42065 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: false

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 5.49
• LOG S: -7.25
• 极化表面积: 45.67 Å^2
• 可自由旋转的化学键: 9