1-{1-[(3,5-dimethoxyphenyl)methyl]piperidin-4-yl}-N-(oxolan-2-ylmethyl)piperidine-4-carboxamide

• ChemBase编号: 547102
• 分子式: C25H39N3O4
• 平均质量: 445.59486
• 单一同位素质量: 445.29405674
• SMILES: N1(C2CCN(Cc3cc(cc(c3)OC)OC)CC2)CCC(C(=O)NCC2OCCC2)CC1
• Canonical SMILES: COc1cc(CN2CCC(CC2)N2CCC(CC2)C(=O)NCC2CCCO2)cc(c1)OC
• InChI: InChI=1S/C25H39N3O4/c1-30-23-14-19(15-24(16-23)31-2)18-27-9-7-21(8-10-27)28-11-5-20(6-12-28)25(29)26-17-22-4-3-13-32-22/h14-16,20-22H,3-13,17-18H2,1-2H3,(H,26,29)
• InChIKey: BAKPTZCAFIXNEW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{1-[(3,5-dimethoxyphenyl)methyl]piperidin-4-yl}-N-(oxolan-2-ylmethyl)piperidine-4-carboxamide
• IUPAC传统名: 1-{1-[(3,5-dimethoxyphenyl)methyl]piperidin-4-yl}-N-(oxolan-2-ylmethyl)piperidine-4-carboxamide
• 别名: 1'-(3,5-dimethoxybenzyl)-N-(tetrahydro-2-furanylmethyl)-1,4'-bipiperidine-4-carboxamide

理论计算性质

JChem

• Acid pKa: 15.813498
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -2.9224746
• LogD (pH = 7.4): -0.9441949
• Log P: 1.5345393
• 摩尔折射率: 126.3337 cm^3
• 极化性: 49.435818 Å^3
• 极化表面积: 63.27 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: 6
• 质子供体: 1
• Log P: 1.59
• LOG S: -2.4
• 极化表面积: 63.27 Å^2
• 可自由旋转的化学键: 6