2-[4-(2H-1,3-benzodioxol-5-yl)-2-[(3-methylpiperidin-1-yl)methyl]phenoxy]-N-methyl-N-(thiophen-3-ylmethyl)acetamide

• ChemBase编号: 337077
• 分子式: C28H32N2O4S
• 平均质量: 492.62968
• 单一同位素质量: 492.20827851
• SMILES: c1(cc(c2cc3c(OCO3)cc2)ccc1OCC(=O)N(Cc1cscc1)C)CN1CC(CCC1)C
• Canonical SMILES: CC1CCCN(C1)Cc1cc(ccc1OCC(=O)N(Cc1cscc1)C)c1ccc2c(c1)OCO2
• InChI: InChI=1S/C28H32N2O4S/c1-20-4-3-10-30(14-20)16-24-12-22(23-6-8-26-27(13-23)34-19-33-26)5-7-25(24)32-17-28(31)29(2)15-21-9-11-35-18-21/h5-9,11-13,18,20H,3-4,10,14-17,19H2,1-2H3
• InChIKey: NENUIJRJMPPSHP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[4-(2H-1,3-benzodioxol-5-yl)-2-[(3-methylpiperidin-1-yl)methyl]phenoxy]-N-methyl-N-(thiophen-3-ylmethyl)acetamide
• IUPAC传统名: 2-[4-(2H-1,3-benzodioxol-5-yl)-2-[(3-methylpiperidin-1-yl)methyl]phenoxy]-N-methyl-N-(thiophen-3-ylmethyl)acetamide
• 别名: 2-{4-(1,3-benzodioxol-5-yl)-2-[(3-methyl-1-piperidinyl)methyl]phenoxy}-N-methyl-N-(3-thienylmethyl)acetamide

理论计算性质

JChem

• Acid pKa: 16.573606
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.6910039
• LogD (pH = 7.4): 3.3069954
• Log P: 4.866077
• 摩尔折射率: 137.9992 cm^3
• 极化性: 54.907707 Å^3
• 极化表面积: 51.24 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: 5
• 质子供体: 0
• Log P: 5.61
• LOG S: -4.47
• 极化表面积: 51.24 Å^2
• 可自由旋转的化学键: 8