N-{1-[(3-hydroxyphenyl)methyl]piperidin-4-yl}-2,3-dihydro-1H-indene-1-carboxamide

• ChemBase编号: 388036
• 分子式: C22H26N2O2
• 平均质量: 350.45404
• 单一同位素质量: 350.19942808
• SMILES: C(=O)(C1c2c(CC1)cccc2)NC1CCN(Cc2cc(O)ccc2)CC1
• Canonical SMILES: Oc1cccc(c1)CN1CCC(CC1)NC(=O)C1CCc2c1cccc2
• InChI: InChI=1S/C22H26N2O2/c25-19-6-3-4-16(14-19)15-24-12-10-18(11-13-24)23-22(26)21-9-8-17-5-1-2-7-20(17)21/h1-7,14,18,21,25H,8-13,15H2,(H,23,26)
• InChIKey: HEOSFWVLYMZIDE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{1-[(3-hydroxyphenyl)methyl]piperidin-4-yl}-2,3-dihydro-1H-indene-1-carboxamide
• IUPAC传统名: N-{1-[(3-hydroxyphenyl)methyl]piperidin-4-yl}-2,3-dihydro-1H-indene-1-carboxamide
• 别名: N-[1-(3-hydroxybenzyl)piperidin-4-yl]indane-1-carboxamide

理论计算性质

JChem

• Acid pKa: 9.437573
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 0.6416022
• LogD (pH = 7.4): 2.3952394
• Log P: 2.8862958
• 摩尔折射率: 103.9426 cm^3
• 极化性: 40.222553 Å^3
• 极化表面积: 52.57 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: 2
• Log P: 2.47
• LOG S: -3.29
• 极化表面积: 52.57 Å^2
• 可自由旋转的化学键: 4