N-{4-[4-({1H,4H,5H,6H,7H,8H-cyclohepta[c]pyrazol-3-ylmethyl}(methyl)amino)piperidin-1-yl]phenyl}-2-phenoxyacetamide

• ChemBase编号: 372772
• 分子式: C29H37N5O2
• 平均质量: 487.63638
• 单一同位素质量: 487.29472545
• SMILES: c1(n[nH]c2c1CCCCC2)CN(C1CCN(c2ccc(NC(=O)COc3ccccc3)cc2)CC1)C
• Canonical SMILES: O=C(Nc1ccc(cc1)N1CCC(CC1)N(Cc1n[nH]c2c1CCCCC2)C)COc1ccccc1
• InChI: InChI=1S/C29H37N5O2/c1-33(20-28-26-10-6-3-7-11-27(26)31-32-28)23-16-18-34(19-17-23)24-14-12-22(13-15-24)30-29(35)21-36-25-8-4-2-5-9-25/h2,4-5,8-9,12-15,23H,3,6-7,10-11,16-21H2,1H3,(H,30,35)(H,31,32)
• InChIKey: UZJRGZRQOIZHDP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{4-[4-({1H,4H,5H,6H,7H,8H-cyclohepta[c]pyrazol-3-ylmethyl}(methyl)amino)piperidin-1-yl]phenyl}-2-phenoxyacetamide
• IUPAC传统名: N-{4-[4-({1H,4H,5H,6H,7H,8H-cyclohepta[c]pyrazol-3-ylmethyl}(methyl)amino)piperidin-1-yl]phenyl}-2-phenoxyacetamide
• 别名: N-(4-{4-[(1,4,5,6,7,8-hexahydrocyclohepta[c]pyrazol-3-ylmethyl)(methyl)amino]-1-piperidinyl}phenyl)-2-phenoxyacetamide

理论计算性质

JChem

• Acid pKa: 12.788149
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 2.1644738
• LogD (pH = 7.4): 3.9319997
• Log P: 4.633755
• 摩尔折射率: 146.6553 cm^3
• 极化性: 55.031246 Å^3
• 极化表面积: 73.49 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: 2
• Log P: 4.46
• LOG S: -6.5
• 极化表面积: 73.49 Å^2
• 可自由旋转的化学键: 8