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

• ChemBase编号: 512006
• 分子式: C30H34N4O2
• 平均质量: 482.61656
• 单一同位素质量: 482.26817635
• SMILES: n1(ccc2c1cccc2)CCNC1CCN(c2ccc(NC(=O)Cc3ccc(cc3)OC)cc2)CC1
• Canonical SMILES: COc1ccc(cc1)CC(=O)Nc1ccc(cc1)N1CCC(CC1)NCCn1ccc2c1cccc2
• InChI: InChI=1S/C30H34N4O2/c1-36-28-12-6-23(7-13-28)22-30(35)32-26-8-10-27(11-9-26)33-19-15-25(16-20-33)31-17-21-34-18-14-24-4-2-3-5-29(24)34/h2-14,18,25,31H,15-17,19-22H2,1H3,(H,32,35)
• InChIKey: FKUOBVIJXBCWAQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.493007
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.531671
• LogD (pH = 7.4): 2.1166444
• Log P: 4.7635856
• 摩尔折射率: 146.7633 cm^3
• 极化性: 56.917145 Å^3
• 极化表面积: 58.53 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: 4
• 质子供体: 2
• Log P: 4.78
• LOG S: -7.16
• 极化表面积: 58.53 Å^2
• 可自由旋转的化学键: 8