N-[2-(3-methoxyphenyl)-1-[1-(thiophen-3-ylmethyl)piperidin-4-yl]ethyl]-N-methylpyridine-2-carboxamide

• ChemBase编号: 352716
• 分子式: C26H31N3O2S
• 平均质量: 449.60824
• 单一同位素质量: 449.21369825
• SMILES: C(=O)(N(C(Cc1cc(OC)ccc1)C1CCN(Cc2cscc2)CC1)C)c1ncccc1
• Canonical SMILES: COc1cccc(c1)CC(N(C(=O)c1ccccn1)C)C1CCN(CC1)Cc1cscc1
• InChI: InChI=1S/C26H31N3O2S/c1-28(26(30)24-8-3-4-12-27-24)25(17-20-6-5-7-23(16-20)31-2)22-9-13-29(14-10-22)18-21-11-15-32-19-21/h3-8,11-12,15-16,19,22,25H,9-10,13-14,17-18H2,1-2H3
• InChIKey: NTTKBCIKTNRAHB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(3-methoxyphenyl)-1-[1-(thiophen-3-ylmethyl)piperidin-4-yl]ethyl]-N-methylpyridine-2-carboxamide
• IUPAC传统名: N-[2-(3-methoxyphenyl)-1-[1-(thiophen-3-ylmethyl)piperidin-4-yl]ethyl]-N-methylpyridine-2-carboxamide
• 别名: N-{2-(3-methoxyphenyl)-1-[1-(3-thienylmethyl)-4-piperidinyl]ethyl}-N-methyl-2-pyridinecarboxamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.4081477
• LogD (pH = 7.4): 3.1438248
• Log P: 4.346968
• 摩尔折射率: 129.8894 cm^3
• 极化性: 49.99152 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: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 3.41
• LOG S: -4.12
• 极化表面积: 45.67 Å^2
• 可自由旋转的化学键: 7