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

• ChemBase编号: 681108
• 分子式: C23H34N2O3
• 平均质量: 386.52766
• 单一同位素质量: 386.25694296
• SMILES: N1(C2Cc3c(C2)cccc3)CCC(CN(C(=O)CCO)CC2OCCC2)CC1
• Canonical SMILES: OCCC(=O)N(CC1CCCO1)CC1CCN(CC1)C1Cc2c(C1)cccc2
• InChI: InChI=1S/C23H34N2O3/c26-12-9-23(27)25(17-22-6-3-13-28-22)16-18-7-10-24(11-8-18)21-14-19-4-1-2-5-20(19)15-21/h1-2,4-5,18,21-22,26H,3,6-17H2
• InChIKey: MYHRHJKVTRYBGU-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}-3-hydroxy-N-(oxolan-2-ylmethyl)propanamide
• IUPAC传统名: N-{[1-(2,3-dihydro-1H-inden-2-yl)piperidin-4-yl]methyl}-3-hydroxy-N-(oxolan-2-ylmethyl)propanamide
• 别名: N-{[1-(2,3-dihydro-1H-inden-2-yl)piperidin-4-yl]methyl}-3-hydroxy-N-(tetrahydrofuran-2-ylmethyl)propanamide

理论计算性质

JChem

• Acid pKa: 15.771117
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.5355614
• LogD (pH = 7.4): -0.269476
• Log P: 1.8556143
• 摩尔折射率: 111.5321 cm^3
• 极化性: 43.33813 Å^3
• 极化表面积: 53.01 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: 4
• 质子供体: 1
• Log P: 1.77
• LOG S: -3.53
• 极化表面积: 53.01 Å^2
• 可自由旋转的化学键: 7