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

• ChemBase编号: 738179
• 分子式: C27H35N5O3
• 平均质量: 477.5985
• 单一同位素质量: 477.27399001
• SMILES: c1(C(=O)N(C(Cc2cc(OC)ccc2)C2CCN(C(=O)Cc3cn(cc3)C)CC2)C)nn(cc1)C
• Canonical SMILES: COc1cccc(c1)CC(N(C(=O)c1ccn(n1)C)C)C1CCN(CC1)C(=O)Cc1ccn(c1)C
• InChI: InChI=1S/C27H35N5O3/c1-29-12-8-21(19-29)18-26(33)32-14-9-22(10-15-32)25(17-20-6-5-7-23(16-20)35-4)31(3)27(34)24-11-13-30(2)28-24/h5-8,11-13,16,19,22,25H,9-10,14-15,17-18H2,1-4H3
• InChIKey: IKVXWTCYSQIFFA-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,1-dimethyl-1H-pyrazole-3-carboxamide
• IUPAC传统名: N-[2-(3-methoxyphenyl)-1-{1-[2-(1-methylpyrrol-3-yl)acetyl]piperidin-4-yl}ethyl]-N,1-dimethylpyrazole-3-carboxamide
• 别名: N-(2-(3-methoxyphenyl)-1-{1-[(1-methyl-1H-pyrrol-3-yl)acetyl]-4-piperidinyl}ethyl)-N,1-dimethyl-1H-pyrazole-3-carboxamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.8523786
• LogD (pH = 7.4): 2.85238
• Log P: 2.85238
• 摩尔折射率: 147.8799 cm^3
• 极化性: 51.81179 Å^3
• 极化表面积: 72.6 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: 6
• 质子供体: 0
• Log P: 3.11
• LOG S: -5.21
• 极化表面积: 72.6 Å^2
• 可自由旋转的化学键: 7