N-[(4-hydroxyphenyl)methyl]-3-(1-methylpiperidin-4-yl)-N-(pyridin-3-ylmethyl)propanamide

• ChemBase编号: 659575
• 分子式: C22H29N3O2
• 平均质量: 367.48456
• 单一同位素质量: 367.22597718
• SMILES: N(C(=O)CCC1CCN(CC1)C)(Cc1cnccc1)Cc1ccc(cc1)O
• Canonical SMILES: CN1CCC(CC1)CCC(=O)N(Cc1ccc(cc1)O)Cc1cccnc1
• InChI: InChI=1S/C22H29N3O2/c1-24-13-10-18(11-14-24)6-9-22(27)25(17-20-3-2-12-23-15-20)16-19-4-7-21(26)8-5-19/h2-5,7-8,12,15,18,26H,6,9-11,13-14,16-17H2,1H3
• InChIKey: FQBVLNHKTATVRI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(4-hydroxyphenyl)methyl]-3-(1-methylpiperidin-4-yl)-N-(pyridin-3-ylmethyl)propanamide
• IUPAC传统名: N-[(4-hydroxyphenyl)methyl]-3-(1-methylpiperidin-4-yl)-N-(pyridin-3-ylmethyl)propanamide
• 别名: N-(4-hydroxybenzyl)-3-(1-methylpiperidin-4-yl)-N-(pyridin-3-ylmethyl)propanamide

理论计算性质

JChem

• Acid pKa: 9.772108
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.9738018
• LogD (pH = 7.4): 0.43273675
• Log P: 1.7742757
• 摩尔折射率: 108.2109 cm^3
• 极化性: 41.88938 Å^3
• 极化表面积: 56.67 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: 1.59
• LOG S: -1.36
• 极化表面积: 56.67 Å^2
• 可自由旋转的化学键: 7