N-({1-[(3-hydroxyphenyl)methyl]pyrrolidin-3-yl}methyl)-2-(piperidin-1-yl)acetamide

• ChemBase编号: 489054
• 分子式: C19H29N3O2
• 平均质量: 331.45246
• 单一同位素质量: 331.22597718
• SMILES: N1(Cc2cc(O)ccc2)CC(CNC(=O)CN2CCCCC2)CC1
• Canonical SMILES: O=C(CN1CCCCC1)NCC1CCN(C1)Cc1cccc(c1)O
• InChI: InChI=1S/C19H29N3O2/c23-18-6-4-5-16(11-18)13-22-10-7-17(14-22)12-20-19(24)15-21-8-2-1-3-9-21/h4-6,11,17,23H,1-3,7-10,12-15H2,(H,20,24)
• InChIKey: KBOJMICQJFGXCX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-({1-[(3-hydroxyphenyl)methyl]pyrrolidin-3-yl}methyl)-2-(piperidin-1-yl)acetamide
• IUPAC传统名: N-({1-[(3-hydroxyphenyl)methyl]pyrrolidin-3-yl}methyl)-2-(piperidin-1-yl)acetamide
• 别名: N-{[1-(3-hydroxybenzyl)pyrrolidin-3-yl]methyl}-2-piperidin-1-ylacetamide

理论计算性质

JChem

• Acid pKa: 9.485879
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -3.5691526
• LogD (pH = 7.4): -0.11580122
• Log P: 1.1632509
• 摩尔折射率: 97.0964 cm^3
• 极化性: 37.67406 Å^3
• 极化表面积: 55.81 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: 4
• 质子供体: 2
• Log P: 1.83
• LOG S: -2.6
• 极化表面积: 55.81 Å^2
• 可自由旋转的化学键: 6