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

• ChemBase编号: 470247
• 分子式: C24H34N2O2
• 平均质量: 382.53896
• 单一同位素质量: 382.26202834
• SMILES: N(C(=O)C1CC1)(CC1OCCC1)CC1CCN(C2Cc3c(C2)cccc3)CC1
• Canonical SMILES: O=C(N(CC1CCCO1)CC1CCN(CC1)C1Cc2c(C1)cccc2)C1CC1
• InChI: InChI=1S/C24H34N2O2/c27-24(19-7-8-19)26(17-23-6-3-13-28-23)16-18-9-11-25(12-10-18)22-14-20-4-1-2-5-21(20)15-22/h1-2,4-5,18-19,22-23H,3,6-17H2
• InChIKey: VVMKZFPBNBJTRY-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)cyclopropanecarboxamide
• IUPAC传统名: N-{[1-(2,3-dihydro-1H-inden-2-yl)piperidin-4-yl]methyl}-N-(oxolan-2-ylmethyl)cyclopropanecarboxamide
• 别名: N-{[1-(2,3-dihydro-1H-inden-2-yl)piperidin-4-yl]methyl}-N-(tetrahydrofuran-2-ylmethyl)cyclopropanecarboxamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -0.17553055
• LogD (pH = 7.4): 1.0905555
• Log P: 3.2156458
• 摩尔折射率: 112.5297 cm^3
• 极化性: 43.835606 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: 2.76
• LOG S: -4.35
• 极化表面积: 32.78 Å^2
• 可自由旋转的化学键: 6