N-(2-methoxyethyl)-N-({1-[(2-methoxyphenyl)methyl]piperidin-4-yl}methyl)spiro[2.3]hexane-1-carboxamide

• ChemBase编号: 327012
• 分子式: C24H36N2O3
• 平均质量: 400.55424
• 单一同位素质量: 400.27259302
• SMILES: C1(C2(C1)CCC2)C(=O)N(CC1CCN(Cc2c(OC)cccc2)CC1)CCOC
• Canonical SMILES: COCCN(C(=O)C1CC21CCC2)CC1CCN(CC1)Cc1ccccc1OC
• InChI: InChI=1S/C24H36N2O3/c1-28-15-14-26(23(27)21-16-24(21)10-5-11-24)17-19-8-12-25(13-9-19)18-20-6-3-4-7-22(20)29-2/h3-4,6-7,19,21H,5,8-18H2,1-2H3
• InChIKey: HNWTXLHBXNUEPS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2-methoxyethyl)-N-({1-[(2-methoxyphenyl)methyl]piperidin-4-yl}methyl)spiro[2.3]hexane-1-carboxamide
• IUPAC传统名: N-(2-methoxyethyl)-N-({1-[(2-methoxyphenyl)methyl]piperidin-4-yl}methyl)spiro[2.3]hexane-1-carboxamide
• 别名: N-{[1-(2-methoxybenzyl)-4-piperidinyl]methyl}-N-(2-methoxyethyl)spiro[2.3]hexane-1-carboxamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.021704355
• LogD (pH = 7.4): 1.7430488
• Log P: 2.7720022
• 摩尔折射率: 115.8694 cm^3
• 极化性: 45.390358 Å^3
• 极化表面积: 42.01 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: 0
• Log P: 3.23
• LOG S: -2.95
• 极化表面积: 42.01 Å^2
• 可自由旋转的化学键: 7