2-[4-(2,3,4,5-tetrahydro-1-benzoxepin-4-ylmethyl)piperazin-1-yl]pyridine-3-carboxamide

• ChemBase编号: 392451
• 分子式: C21H26N4O2
• 平均质量: 366.45674
• 单一同位素质量: 366.20557609
• SMILES: c1(c(C(=O)N)cccn1)N1CCN(CC2Cc3c(OCC2)cccc3)CC1
• Canonical SMILES: NC(=O)c1cccnc1N1CCN(CC1)CC1CCOc2c(C1)cccc2
• InChI: InChI=1S/C21H26N4O2/c22-20(26)18-5-3-8-23-21(18)25-11-9-24(10-12-25)15-16-7-13-27-19-6-2-1-4-17(19)14-16/h1-6,8,16H,7,9-15H2,(H2,22,26)
• InChIKey: FEVFIELIPCOKBB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[4-(2,3,4,5-tetrahydro-1-benzoxepin-4-ylmethyl)piperazin-1-yl]pyridine-3-carboxamide
• IUPAC传统名: 2-[4-(2,3,4,5-tetrahydro-1-benzoxepin-4-ylmethyl)piperazin-1-yl]pyridine-3-carboxamide
• 别名: 2-[4-(2,3,4,5-tetrahydro-1-benzoxepin-4-ylmethyl)piperazin-1-yl]nicotinamide

理论计算性质

JChem

• Acid pKa: 13.742964
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.46981025
• LogD (pH = 7.4): 1.3045515
• Log P: 2.3473063
• 摩尔折射率: 106.9435 cm^3
• 极化性: 40.24074 Å^3
• 极化表面积: 71.69 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: 2.63
• LOG S: -4.12
• 极化表面积: 71.69 Å^2
• 可自由旋转的化学键: 4