N-[(1R,2S)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]-3-(piperidin-4-ylmethyl)benzamide

• ChemBase编号: 367560
• 分子式: C22H26N2O2
• 平均质量: 350.45404
• 单一同位素质量: 350.19942808
• SMILES: N([C@@H]1c2c(C[C@@H]1O)cccc2)C(=O)c1cc(CC2CCNCC2)ccc1
• Canonical SMILES: O[C@H]1Cc2c([C@H]1NC(=O)c1cccc(c1)CC1CCNCC1)cccc2
• InChI: InChI=1S/C22H26N2O2/c25-20-14-17-5-1-2-7-19(17)21(20)24-22(26)18-6-3-4-16(13-18)12-15-8-10-23-11-9-15/h1-7,13,15,20-21,23,25H,8-12,14H2,(H,24,26)/t20-,21+/m0/s1
• InChIKey: ZBADVNAKPRGGSM-LEWJYISDSA-N

名称和登记号

名称

• IUPAC标准名: N-[(1R,2S)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]-3-(piperidin-4-ylmethyl)benzamide
• IUPAC传统名: N-[(1R,2S)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]-3-(piperidin-4-ylmethyl)benzamide
• 别名: N-[(1R,2S)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]-3-(4-piperidinylmethyl)benzamide

理论计算性质

JChem

• Acid pKa: 14.317044
• 质子受体: 3
• 质子供体: 3
• LogD (pH = 5.5): -0.44057688
• LogD (pH = 7.4): 0.016333872
• Log P: 2.7909894
• 摩尔折射率: 103.61 cm^3
• 极化性: 39.938473 Å^3
• 极化表面积: 61.36 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 3
• Log P: 2.6
• LOG S: -3.98
• 极化表面积: 61.36 Å^2
• 可自由旋转的化学键: 4