N-[2-(3-methoxyphenyl)-1-{1-[2-(1-methyl-1H-pyrrol-3-yl)acetyl]piperidin-4-yl}ethyl]-N-methyloxane-4-carboxamide

• ChemBase编号: 374136
• 分子式: C28H39N3O4
• 平均质量: 481.62696
• 单一同位素质量: 481.29405674
• SMILES: N(C(=O)C1CCOCC1)(C(Cc1cc(OC)ccc1)C1CCN(C(=O)Cc2cn(cc2)C)CC1)C
• Canonical SMILES: COc1cccc(c1)CC(N(C(=O)C1CCOCC1)C)C1CCN(CC1)C(=O)Cc1ccn(c1)C
• InChI: InChI=1S/C28H39N3O4/c1-29-12-7-22(20-29)19-27(32)31-13-8-23(9-14-31)26(18-21-5-4-6-25(17-21)34-3)30(2)28(33)24-10-15-35-16-11-24/h4-7,12,17,20,23-24,26H,8-11,13-16,18-19H2,1-3H3
• InChIKey: NFVOQEVUSMRVDB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(3-methoxyphenyl)-1-{1-[2-(1-methyl-1H-pyrrol-3-yl)acetyl]piperidin-4-yl}ethyl]-N-methyloxane-4-carboxamide
• IUPAC传统名: N-[2-(3-methoxyphenyl)-1-{1-[2-(1-methylpyrrol-3-yl)acetyl]piperidin-4-yl}ethyl]-N-methyloxane-4-carboxamide
• 别名: N-(2-(3-methoxyphenyl)-1-{1-[(1-methyl-1H-pyrrol-3-yl)acetyl]-4-piperidinyl}ethyl)-N-methyltetrahydro-2H-pyran-4-carboxamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.6054997
• LogD (pH = 7.4): 2.605501
• Log P: 2.605501
• 摩尔折射率: 137.4287 cm^3
• 极化性: 53.02359 Å^3
• 极化表面积: 64.01 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: 2.71
• LOG S: -3.84
• 极化表面积: 64.01 Å^2
• 可自由旋转的化学键: 7