2-cyclopentyl-N-[3-(4-{[2-(3-methoxyphenyl)ethyl]amino}piperidin-1-yl)phenyl]acetamide

• ChemBase编号: 328650
• 分子式: C27H37N3O2
• 平均质量: 435.60158
• 单一同位素质量: 435.28857744
• SMILES: N1(c2cc(NC(=O)CC3CCCC3)ccc2)CCC(CC1)NCCc1cc(OC)ccc1
• Canonical SMILES: COc1cccc(c1)CCNC1CCN(CC1)c1cccc(c1)NC(=O)CC1CCCC1
• InChI: InChI=1S/C27H37N3O2/c1-32-26-11-4-8-22(18-26)12-15-28-23-13-16-30(17-14-23)25-10-5-9-24(20-25)29-27(31)19-21-6-2-3-7-21/h4-5,8-11,18,20-21,23,28H,2-3,6-7,12-17,19H2,1H3,(H,29,31)
• InChIKey: AIMIIHBTCPXQTC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-cyclopentyl-N-[3-(4-{[2-(3-methoxyphenyl)ethyl]amino}piperidin-1-yl)phenyl]acetamide
• IUPAC传统名: 2-cyclopentyl-N-[3-(4-{[2-(3-methoxyphenyl)ethyl]amino}piperidin-1-yl)phenyl]acetamide
• 别名: 2-cyclopentyl-N-[3-(4-{[2-(3-methoxyphenyl)ethyl]amino}-1-piperidinyl)phenyl]acetamide

理论计算性质

JChem

• Acid pKa: 14.093101
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.4488282
• LogD (pH = 7.4): 2.0699897
• Log P: 4.6757565
• 摩尔折射率: 132.5131 cm^3
• 极化性: 50.5655 Å^3
• 极化表面积: 53.6 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 4.79
• LOG S: -6.29
• 极化表面积: 53.6 Å^2
• 可自由旋转的化学键: 8