N,N-dimethyl-4-[4-(3-{[methyl(thiophen-3-ylmethyl)amino]methyl}phenoxy)piperidin-1-yl]-4-oxobutanamide

• ChemBase编号: 397908
• 分子式: C24H33N3O3S
• 平均质量: 443.60212
• 单一同位素质量: 443.22426293
• SMILES: N1(C(=O)CCC(=O)N(C)C)CCC(Oc2cc(CN(Cc3cscc3)C)ccc2)CC1
• Canonical SMILES: CN(Cc1cscc1)Cc1cccc(c1)OC1CCN(CC1)C(=O)CCC(=O)N(C)C
• InChI: InChI=1S/C24H33N3O3S/c1-25(2)23(28)7-8-24(29)27-12-9-21(10-13-27)30-22-6-4-5-19(15-22)16-26(3)17-20-11-14-31-18-20/h4-6,11,14-15,18,21H,7-10,12-13,16-17H2,1-3H3
• InChIKey: HNWNRXUHSGUBJJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N,N-dimethyl-4-[4-(3-{[methyl(thiophen-3-ylmethyl)amino]methyl}phenoxy)piperidin-1-yl]-4-oxobutanamide
• IUPAC传统名: N,N-dimethyl-4-[4-(3-{[methyl(thiophen-3-ylmethyl)amino]methyl}phenoxy)piperidin-1-yl]-4-oxobutanamide
• 别名: N,N-dimethyl-4-[4-(3-{[methyl(3-thienylmethyl)amino]methyl}phenoxy)-1-piperidinyl]-4-oxobutanamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.5945394
• LogD (pH = 7.4): 1.1782244
• Log P: 1.9808592
• 摩尔折射率: 125.0135 cm^3
• 极化性: 48.24196 Å^3
• 极化表面积: 53.09 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: 1.84
• LOG S: -2.49
• 极化表面积: 53.09 Å^2
• 可自由旋转的化学键: 9