N-({1-[2-(2-methoxyphenyl)ethyl]piperidin-4-yl}methyl)-N-methylspiro[2.4]heptane-1-carboxamide

• ChemBase编号: 455019
• 分子式: C24H36N2O2
• 平均质量: 384.55484
• 单一同位素质量: 384.2776784
• SMILES: C1(C2(C1)CCCC2)C(=O)N(CC1CCN(CCc2c(OC)cccc2)CC1)C
• Canonical SMILES: COc1ccccc1CCN1CCC(CC1)CN(C(=O)C1CC21CCCC2)C
• InChI: InChI=1S/C24H36N2O2/c1-25(23(27)21-17-24(21)12-5-6-13-24)18-19-9-14-26(15-10-19)16-11-20-7-3-4-8-22(20)28-2/h3-4,7-8,19,21H,5-6,9-18H2,1-2H3
• InChIKey: PEYBEYRCGXGBPJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-({1-[2-(2-methoxyphenyl)ethyl]piperidin-4-yl}methyl)-N-methylspiro[2.4]heptane-1-carboxamide
• IUPAC传统名: N-({1-[2-(2-methoxyphenyl)ethyl]piperidin-4-yl}methyl)-N-methylspiro[2.4]heptane-1-carboxamide
• 别名: N-({1-[2-(2-methoxyphenyl)ethyl]-4-piperidinyl}methyl)-N-methylspiro[2.4]heptane-1-carboxamide

理论计算性质

JChem

• LogD (pH = 7.4): 2.10148
• Log P: 3.5522077
• 摩尔折射率: 114.1819 cm^3
• 极化性: 44.632446 Å^3
• 极化表面积: 32.78 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.44041765

Provided by Chembridge

• Log P: 3.68
• LOG S: -3.93
• 极化表面积: 32.78 Å^2
• 可自由旋转的化学键: 6
• 质子受体: 3
• 质子供体: 0