N-{[1-(2,3-dihydro-1H-inden-2-yl)piperidin-3-yl]methyl}-N-(2-methoxyethyl)naphthalene-2-carboxamide

• ChemBase编号: 556597
• 分子式: C29H34N2O2
• 平均质量: 442.59246
• 单一同位素质量: 442.26202834
• SMILES: C(=O)(N(CC1CN(C2Cc3c(C2)cccc3)CCC1)CCOC)c1cc2c(cc1)cccc2
• Canonical SMILES: COCCN(C(=O)c1ccc2c(c1)cccc2)CC1CCCN(C1)C1Cc2c(C1)cccc2
• InChI: InChI=1S/C29H34N2O2/c1-33-16-15-31(29(32)27-13-12-23-8-2-3-9-24(23)17-27)21-22-7-6-14-30(20-22)28-18-25-10-4-5-11-26(25)19-28/h2-5,8-13,17,22,28H,6-7,14-16,18-21H2,1H3
• InChIKey: NRBCHFHGWACYAH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[1-(2,3-dihydro-1H-inden-2-yl)piperidin-3-yl]methyl}-N-(2-methoxyethyl)naphthalene-2-carboxamide
• IUPAC传统名: N-{[1-(2,3-dihydro-1H-inden-2-yl)piperidin-3-yl]methyl}-N-(2-methoxyethyl)naphthalene-2-carboxamide
• 别名: N-{[1-(2,3-dihydro-1H-inden-2-yl)-3-piperidinyl]methyl}-N-(2-methoxyethyl)-2-naphthamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.4809942
• LogD (pH = 7.4): 2.7970707
• Log P: 4.855493
• 摩尔折射率: 134.9412 cm^3
• 极化性: 53.031162 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

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 4.5
• LOG S: -5.65
• 极化表面积: 32.78 Å^2
• 可自由旋转的化学键: 6