N-methyl-N-(1-{1-[2-(morpholin-4-yl)propanoyl]piperidin-4-yl}-2-phenylethyl)thiophene-3-carboxamide

• ChemBase编号: 471311
• 分子式: C26H35N3O3S
• 平均质量: 469.6394
• 单一同位素质量: 469.239913
• SMILES: C(=O)(c1cscc1)N(C(C1CCN(C(=O)C(N2CCOCC2)C)CC1)Cc1ccccc1)C
• Canonical SMILES: O=C(C(N1CCOCC1)C)N1CCC(CC1)C(N(C(=O)c1cscc1)C)Cc1ccccc1
• InChI: InChI=1S/C26H35N3O3S/c1-20(28-13-15-32-16-14-28)25(30)29-11-8-22(9-12-29)24(18-21-6-4-3-5-7-21)27(2)26(31)23-10-17-33-19-23/h3-7,10,17,19-20,22,24H,8-9,11-16,18H2,1-2H3
• InChIKey: HGHUGSSZQMJFRR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-N-(1-{1-[2-(morpholin-4-yl)propanoyl]piperidin-4-yl}-2-phenylethyl)thiophene-3-carboxamide
• IUPAC传统名: N-methyl-N-(1-{1-[2-(morpholin-4-yl)propanoyl]piperidin-4-yl}-2-phenylethyl)thiophene-3-carboxamide
• 别名: N-methyl-N-(1-{1-[2-(4-morpholinyl)propanoyl]-4-piperidinyl}-2-phenylethyl)-3-thiophenecarboxamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.4307382
• LogD (pH = 7.4): 3.0620778
• Log P: 3.080645
• 摩尔折射率: 132.6111 cm^3
• 极化性: 51.014534 Å^3
• 极化表面积: 53.09 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.64
• LOG S: -2.54
• 极化表面积: 53.09 Å^2
• 可自由旋转的化学键: 7