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

• ChemBase编号: 335567
• 分子式: C25H39N3O3
• 平均质量: 429.59546
• 单一同位素质量: 429.29914212
• SMILES: N1(C2CCN(Cc3cc(OCC)ccc3)CC2)CCC(C(=O)NCC2OCCC2)CC1
• Canonical SMILES: CCOc1cccc(c1)CN1CCC(CC1)N1CCC(CC1)C(=O)NCC1CCCO1
• InChI: InChI=1S/C25H39N3O3/c1-2-30-23-6-3-5-20(17-23)19-27-12-10-22(11-13-27)28-14-8-21(9-15-28)25(29)26-18-24-7-4-16-31-24/h3,5-6,17,21-22,24H,2,4,7-16,18-19H2,1H3,(H,26,29)
• InChIKey: TZFJFLQGRDVXOY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.813498
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -2.708304
• LogD (pH = 7.4): -0.49993056
• Log P: 2.0490186
• 摩尔折射率: 124.6191 cm^3
• 极化性: 48.758945 Å^3
• 极化表面积: 54.04 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: 5
• 质子供体: 1
• Log P: 2.03
• LOG S: -3.05
• 极化表面积: 54.04 Å^2
• 可自由旋转的化学键: 6