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

• ChemBase编号: 706663
• 分子式: C30H41N3O2
• 平均质量: 475.66544
• 单一同位素质量: 475.31987757
• SMILES: N1(c2ccc(CC(=O)NCCc3c(OC)cccc3)cc2)CCC(CC1)NCCC1=CCCCC1
• Canonical SMILES: COc1ccccc1CCNC(=O)Cc1ccc(cc1)N1CCC(CC1)NCCC1=CCCCC1
• InChI: InChI=1S/C30H41N3O2/c1-35-29-10-6-5-9-26(29)16-20-32-30(34)23-25-11-13-28(14-12-25)33-21-17-27(18-22-33)31-19-15-24-7-3-2-4-8-24/h5-7,9-14,27,31H,2-4,8,15-23H2,1H3,(H,32,34)
• InChIKey: ZWAYQVPRGFWKGU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.765244
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.4659952
• LogD (pH = 7.4): 1.8524042
• Log P: 4.7103114
• 摩尔折射率: 145.7733 cm^3
• 极化性: 55.950455 Å^3
• 极化表面积: 53.6 Å^2
• 可自由旋转的化学键: 11
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 4.92
• LOG S: -7.06
• 极化表面积: 53.6 Å^2
• 可自由旋转的化学键: 10