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

• ChemBase编号: 468916
• 分子式: C20H30N2O3
• 平均质量: 346.4638
• 单一同位素质量: 346.22564283
• SMILES: N1(Cc2cc(c(cc2)OC)OC)CC(CCC(=O)NC2CC2)CCC1
• Canonical SMILES: COc1cc(ccc1OC)CN1CCCC(C1)CCC(=O)NC1CC1
• InChI: InChI=1S/C20H30N2O3/c1-24-18-9-5-16(12-19(18)25-2)14-22-11-3-4-15(13-22)6-10-20(23)21-17-7-8-17/h5,9,12,15,17H,3-4,6-8,10-11,13-14H2,1-2H3,(H,21,23)
• InChIKey: PNPNKQHUUSAIRM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.709972
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.5313252
• LogD (pH = 7.4): 1.2329872
• Log P: 2.2658327
• 摩尔折射率: 98.9382 cm^3
• 极化性: 38.736435 Å^3
• 极化表面积: 50.8 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.93
• LOG S: -2.86
• 极化表面积: 50.8 Å^2
• 可自由旋转的化学键: 6