N-cyclopropyl-3-{1-[(2,4-dimethoxy-3-methylphenyl)methyl]piperidin-3-yl}propanamide

• ChemBase编号: 356455
• 分子式: C21H32N2O3
• 平均质量: 360.49038
• 单一同位素质量: 360.24129289
• SMILES: c1(c(c(c(cc1)OC)C)OC)CN1CC(CCC(=O)NC2CC2)CCC1
• Canonical SMILES: COc1c(ccc(c1C)OC)CN1CCCC(C1)CCC(=O)NC1CC1
• InChI: InChI=1S/C21H32N2O3/c1-15-19(25-2)10-7-17(21(15)26-3)14-23-12-4-5-16(13-23)6-11-20(24)22-18-8-9-18/h7,10,16,18H,4-6,8-9,11-14H2,1-3H3,(H,22,24)
• InChIKey: KRASGCZLSXQPSA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclopropyl-3-{1-[(2,4-dimethoxy-3-methylphenyl)methyl]piperidin-3-yl}propanamide
• IUPAC传统名: N-cyclopropyl-3-{1-[(2,4-dimethoxy-3-methylphenyl)methyl]piperidin-3-yl}propanamide
• 别名: N-cyclopropyl-3-[1-(2,4-dimethoxy-3-methylbenzyl)-3-piperidinyl]propanamide

理论计算性质

JChem

• Acid pKa: 15.528963
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.0015599125
• LogD (pH = 7.4): 1.764733
• Log P: 2.779254
• 摩尔折射率: 103.9794 cm^3
• 极化性: 40.501415 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: 2.78
• LOG S: -3.28
• 极化表面积: 50.8 Å^2
• 可自由旋转的化学键: 6