2-(4-{4-[2-(2-methoxyphenyl)pyrrolidin-1-yl]piperidin-1-yl}phenyl)-N-(pyridin-2-ylmethyl)acetamide

• ChemBase编号: 457894
• 分子式: C30H36N4O2
• 平均质量: 484.63244
• 单一同位素质量: 484.28382641
• SMILES: N1(C(c2c(OC)cccc2)CCC1)C1CCN(c2ccc(CC(=O)NCc3ncccc3)cc2)CC1
• Canonical SMILES: COc1ccccc1C1CCCN1C1CCN(CC1)c1ccc(cc1)CC(=O)NCc1ccccn1
• InChI: InChI=1S/C30H36N4O2/c1-36-29-10-3-2-8-27(29)28-9-6-18-34(28)26-15-19-33(20-16-26)25-13-11-23(12-14-25)21-30(35)32-22-24-7-4-5-17-31-24/h2-5,7-8,10-14,17,26,28H,6,9,15-16,18-22H2,1H3,(H,32,35)
• InChIKey: PQRMAXPPCOEAMQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(4-{4-[2-(2-methoxyphenyl)pyrrolidin-1-yl]piperidin-1-yl}phenyl)-N-(pyridin-2-ylmethyl)acetamide
• IUPAC传统名: 2-(4-{4-[2-(2-methoxyphenyl)pyrrolidin-1-yl]piperidin-1-yl}phenyl)-N-(pyridin-2-ylmethyl)acetamide
• 别名: 2-(4-{4-[2-(2-methoxyphenyl)-1-pyrrolidinyl]-1-piperidinyl}phenyl)-N-(2-pyridinylmethyl)acetamide

理论计算性质

JChem

• Acid pKa: 14.294857
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.38631642
• LogD (pH = 7.4): 1.7289797
• Log P: 3.7832165
• 摩尔折射率: 144.1847 cm^3
• 极化性: 55.660244 Å^3
• 极化表面积: 57.7 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: 1
• Log P: 3.69
• LOG S: -5.84
• 极化表面积: 57.7 Å^2
• 可自由旋转的化学键: 7