N-[1-(pyridin-3-ylmethyl)piperidin-4-yl]-2,3,4,5-tetrahydro-1-benzoxepine-4-carboxamide

• ChemBase编号: 393670
• 分子式: C22H27N3O2
• 平均质量: 365.46868
• 单一同位素质量: 365.21032712
• SMILES: C(=O)(NC1CCN(Cc2cnccc2)CC1)C1Cc2c(OCC1)cccc2
• Canonical SMILES: O=C(C1CCOc2c(C1)cccc2)NC1CCN(CC1)Cc1cccnc1
• InChI: InChI=1S/C22H27N3O2/c26-22(19-9-13-27-21-6-2-1-5-18(21)14-19)24-20-7-11-25(12-8-20)16-17-4-3-10-23-15-17/h1-6,10,15,19-20H,7-9,11-14,16H2,(H,24,26)
• InChIKey: CTCQDGJRPOVQGG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[1-(pyridin-3-ylmethyl)piperidin-4-yl]-2,3,4,5-tetrahydro-1-benzoxepine-4-carboxamide
• IUPAC传统名: N-[1-(pyridin-3-ylmethyl)piperidin-4-yl]-2,3,4,5-tetrahydro-1-benzoxepine-4-carboxamide
• 别名: N-[1-(pyridin-3-ylmethyl)piperidin-4-yl]-2,3,4,5-tetrahydro-1-benzoxepine-4-carboxamide

理论计算性质

JChem

• Acid pKa: 15.389056
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.5029613
• LogD (pH = 7.4): 1.2552823
• Log P: 1.9176852
• 摩尔折射率: 105.8984 cm^3
• 极化性: 41.232334 Å^3
• 极化表面积: 54.46 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.86
• LOG S: -2.15
• 极化表面积: 54.46 Å^2
• 可自由旋转的化学键: 4