4-{[1-(3-methoxypropanoyl)piperidin-4-yl]oxy}-N-methyl-N-(thiophen-3-ylmethyl)benzamide

• ChemBase编号: 487651
• 分子式: C22H28N2O4S
• 平均质量: 416.53372
• 单一同位素质量: 416.17697839
• SMILES: C(=O)(N(Cc1cscc1)C)c1ccc(OC2CCN(C(=O)CCOC)CC2)cc1
• Canonical SMILES: COCCC(=O)N1CCC(CC1)Oc1ccc(cc1)C(=O)N(Cc1cscc1)C
• InChI: InChI=1S/C22H28N2O4S/c1-23(15-17-10-14-29-16-17)22(26)18-3-5-19(6-4-18)28-20-7-11-24(12-8-20)21(25)9-13-27-2/h3-6,10,14,16,20H,7-9,11-13,15H2,1-2H3
• InChIKey: YAAHQQUWVVNHJS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{[1-(3-methoxypropanoyl)piperidin-4-yl]oxy}-N-methyl-N-(thiophen-3-ylmethyl)benzamide
• IUPAC传统名: 4-{[1-(3-methoxypropanoyl)piperidin-4-yl]oxy}-N-methyl-N-(thiophen-3-ylmethyl)benzamide
• 别名: 4-{[1-(3-methoxypropanoyl)-4-piperidinyl]oxy}-N-methyl-N-(3-thienylmethyl)benzamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.9350735
• LogD (pH = 7.4): 1.9350737
• Log P: 1.9350737
• 摩尔折射率: 113.9865 cm^3
• 极化性: 43.53408 Å^3
• 极化表面积: 59.08 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 1.85
• LOG S: -3.6
• 极化表面积: 59.08 Å^2
• 可自由旋转的化学键: 7