2-(4-{4-[(1,4-dioxan-2-ylmethyl)amino]piperidin-1-yl}phenyl)-N-[2-(2-methoxyphenyl)ethyl]acetamide

• ChemBase编号: 667148
• 分子式: C27H37N3O4
• 平均质量: 467.60038
• 单一同位素质量: 467.27840668
• SMILES: N1(c2ccc(CC(=O)NCCc3c(OC)cccc3)cc2)CCC(NCC2OCCOC2)CC1
• Canonical SMILES: COc1ccccc1CCNC(=O)Cc1ccc(cc1)N1CCC(CC1)NCC1COCCO1
• InChI: InChI=1S/C27H37N3O4/c1-32-26-5-3-2-4-22(26)10-13-28-27(31)18-21-6-8-24(9-7-21)30-14-11-23(12-15-30)29-19-25-20-33-16-17-34-25/h2-9,23,25,29H,10-20H2,1H3,(H,28,31)
• InChIKey: TUWMZHFMCYXNBZ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 2.02
• LOG S: -4.67
• 极化表面积: 72.06 Å^2
• 可自由旋转的化学键: 9

JChem

• 质子供体: 2
• LogD (pH = 5.5): -0.7798649
• LogD (pH = 7.4): 0.15708582
• Log P: 2.4292839
• 摩尔折射率: 134.2885 cm^3
• 极化性: 52.01994 Å^3
• 极化表面积: 72.06 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: true
• Acid pKa: 15.765242
• 质子受体: 6