N-(pyridin-2-ylmethyl)-1-(2,3,4,5-tetrahydro-1-benzoxepin-4-ylmethyl)piperidine-4-carboxamide

• ChemBase编号: 561565
• 分子式: C23H29N3O2
• 平均质量: 379.49526
• 单一同位素质量: 379.22597718
• SMILES: C(=O)(NCc1ncccc1)C1CCN(CC2Cc3c(OCC2)cccc3)CC1
• Canonical SMILES: O=C(C1CCN(CC1)CC1CCOc2c(C1)cccc2)NCc1ccccn1
• InChI: InChI=1S/C23H29N3O2/c27-23(25-16-21-6-3-4-11-24-21)19-8-12-26(13-9-19)17-18-10-14-28-22-7-2-1-5-20(22)15-18/h1-7,11,18-19H,8-10,12-17H2,(H,25,27)
• InChIKey: RSSPHTANGSIBTQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(pyridin-2-ylmethyl)-1-(2,3,4,5-tetrahydro-1-benzoxepin-4-ylmethyl)piperidine-4-carboxamide
• IUPAC传统名: N-(pyridin-2-ylmethyl)-1-(2,3,4,5-tetrahydro-1-benzoxepin-4-ylmethyl)piperidine-4-carboxamide
• 别名: N-(pyridin-2-ylmethyl)-1-(2,3,4,5-tetrahydro-1-benzoxepin-4-ylmethyl)piperidine-4-carboxamide

理论计算性质

JChem

• Acid pKa: 15.248068
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.97237384
• LogD (pH = 7.4): 0.22708587
• Log P: 2.4597578
• 摩尔折射率: 110.1942 cm^3
• 极化性: 43.00087 Å^3
• 极化表面积: 54.46 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.61
• LOG S: -2.9
• 极化表面积: 54.46 Å^2
• 可自由旋转的化学键: 5