N-{[1-(2,3-dihydro-1H-inden-2-yl)piperidin-4-yl]methyl}-N-(oxolan-2-ylmethyl)cyclohex-1-ene-1-carboxamide

• ChemBase编号: 323273
• 分子式: C27H38N2O2
• 平均质量: 422.60282
• 单一同位素质量: 422.29332847
• SMILES: N(C(=O)C1=CCCCC1)(CC1OCCC1)CC1CCN(C2Cc3c(C2)cccc3)CC1
• Canonical SMILES: O=C(C1=CCCCC1)N(CC1CCCO1)CC1CCN(CC1)C1Cc2c(C1)cccc2
• InChI: InChI=1S/C27H38N2O2/c30-27(22-7-2-1-3-8-22)29(20-26-11-6-16-31-26)19-21-12-14-28(15-13-21)25-17-23-9-4-5-10-24(23)18-25/h4-5,7,9-10,21,25-26H,1-3,6,8,11-20H2
• InChIKey: ZQKFXYOMFQZKOM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[1-(2,3-dihydro-1H-inden-2-yl)piperidin-4-yl]methyl}-N-(oxolan-2-ylmethyl)cyclohex-1-ene-1-carboxamide
• IUPAC传统名: N-{[1-(2,3-dihydro-1H-inden-2-yl)piperidin-4-yl]methyl}-N-(oxolan-2-ylmethyl)cyclohex-1-ene-1-carboxamide
• 别名: N-{[1-(2,3-dihydro-1H-inden-2-yl)-4-piperidinyl]methyl}-N-(tetrahydro-2-furanylmethyl)-1-cyclohexene-1-carboxamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.0085603
• LogD (pH = 7.4): 2.2746494
• Log P: 4.3997397
• 摩尔折射率: 127.2086 cm^3
• 极化性: 49.12835 Å^3
• 极化表面积: 32.78 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 4.79
• LOG S: -4.98
• 极化表面积: 32.78 Å^2
• 可自由旋转的化学键: 6