N-(oxolan-2-ylmethyl)-3-{1-[(2,4,5-trimethoxyphenyl)methyl]piperidin-4-yl}propanamide

• ChemBase编号: 552054
• 分子式: C23H36N2O5
• 平均质量: 420.54234
• 单一同位素质量: 420.26242226
• SMILES: c1(c(cc(c(c1)OC)OC)OC)CN1CCC(CCC(=O)NCC2OCCC2)CC1
• Canonical SMILES: COc1cc(OC)c(cc1CN1CCC(CC1)CCC(=O)NCC1CCCO1)OC
• InChI: InChI=1S/C23H36N2O5/c1-27-20-14-22(29-3)21(28-2)13-18(20)16-25-10-8-17(9-11-25)6-7-23(26)24-15-19-5-4-12-30-19/h13-14,17,19H,4-12,15-16H2,1-3H3,(H,24,26)
• InChIKey: RJHZMVVTMMFTPF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(oxolan-2-ylmethyl)-3-{1-[(2,4,5-trimethoxyphenyl)methyl]piperidin-4-yl}propanamide
• IUPAC传统名: N-(oxolan-2-ylmethyl)-3-{1-[(2,4,5-trimethoxyphenyl)methyl]piperidin-4-yl}propanamide
• 别名: N-(tetrahydro-2-furanylmethyl)-3-[1-(2,4,5-trimethoxybenzyl)-4-piperidinyl]propanamide

理论计算性质

JChem

• Acid pKa: 15.678656
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.55493516
• LogD (pH = 7.4): 1.2157396
• Log P: 1.983232
• 摩尔折射率: 116.5219 cm^3
• 极化性: 45.641163 Å^3
• 极化表面积: 69.26 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 2.41
• LOG S: -3.19
• 极化表面积: 69.26 Å^2
• 可自由旋转的化学键: 7