N-({1-[2-(2-methoxyphenyl)ethyl]piperidin-4-yl}methyl)-N-methylspiro[2.5]octane-1-carboxamide

• ChemBase编号: 553802
• 分子式: C25H38N2O2
• 平均质量: 398.58142
• 单一同位素质量: 398.29332847
• SMILES: C1(C2(C1)CCCCC2)C(=O)N(CC1CCN(CCc2c(OC)cccc2)CC1)C
• Canonical SMILES: COc1ccccc1CCN1CCC(CC1)CN(C(=O)C1CC21CCCCC2)C
• InChI: InChI=1S/C25H38N2O2/c1-26(24(28)22-18-25(22)13-6-3-7-14-25)19-20-10-15-27(16-11-20)17-12-21-8-4-5-9-23(21)29-2/h4-5,8-9,20,22H,3,6-7,10-19H2,1-2H3
• InChIKey: JGYUMJKXUWWNEQ-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[2.5]octane-1-carboxamide
• IUPAC传统名: N-({1-[2-(2-methoxyphenyl)ethyl]piperidin-4-yl}methyl)-N-methylspiro[2.5]octane-1-carboxamide
• 别名: N-({1-[2-(2-methoxyphenyl)ethyl]-4-piperidinyl}methyl)-N-methylspiro[2.5]octane-1-carboxamide

理论计算性质

JChem

• 摩尔折射率: 118.7829 cm^3
• 极化性: 46.476562 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): 0.8849863
• LogD (pH = 7.4): 2.5460486
• Log P: 3.9967763

Provided by Chembridge

• 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
• Log P: 4.24
• LOG S: -4.13