N-cyclopropyl-3-{1-[(3-hydroxy-4-methoxyphenyl)methyl]piperidin-3-yl}propanamide

• ChemBase编号: 316093
• 分子式: C19H28N2O3
• 平均质量: 332.43722
• 单一同位素质量: 332.20999277
• SMILES: N1(Cc2cc(c(cc2)OC)O)CC(CCC(=O)NC2CC2)CCC1
• Canonical SMILES: COc1ccc(cc1O)CN1CCCC(C1)CCC(=O)NC1CC1
• InChI: InChI=1S/C19H28N2O3/c1-24-18-8-4-15(11-17(18)22)13-21-10-2-3-14(12-21)5-9-19(23)20-16-6-7-16/h4,8,11,14,16,22H,2-3,5-7,9-10,12-13H2,1H3,(H,20,23)
• InChIKey: APIJGNNOCOSFBA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclopropyl-3-{1-[(3-hydroxy-4-methoxyphenyl)methyl]piperidin-3-yl}propanamide
• IUPAC传统名: N-cyclopropyl-3-{1-[(3-hydroxy-4-methoxyphenyl)methyl]piperidin-3-yl}propanamide
• 别名: N-cyclopropyl-3-[1-(3-hydroxy-4-methoxybenzyl)-3-piperidinyl]propanamide

理论计算性质

JChem

• Acid pKa: 9.880199
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.47933045
• LogD (pH = 7.4): 1.2899549
• Log P: 1.9905989
• 摩尔折射率: 94.4559 cm^3
• 极化性: 36.82373 Å^3
• 极化表面积: 61.8 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: 2
• Log P: 1.45
• LOG S: -2.65
• 极化表面积: 61.8 Å^2
• 可自由旋转的化学键: 6