2-(piperidin-1-ylmethyl)-4-[2-(pyridin-3-yl)pyrimidine-5-carbonyl]-1,4-oxazepane

• ChemBase编号: 423574
• 分子式: C21H27N5O2
• 平均质量: 381.47138
• 单一同位素质量: 381.21647513
• SMILES: N1(C(=O)c2cnc(nc2)c2cnccc2)CC(OCCC1)CN1CCCCC1
• Canonical SMILES: O=C(c1cnc(nc1)c1cccnc1)N1CCCOC(C1)CN1CCCCC1
• InChI: InChI=1S/C21H27N5O2/c27-21(18-13-23-20(24-14-18)17-6-4-7-22-12-17)26-10-5-11-28-19(16-26)15-25-8-2-1-3-9-25/h4,6-7,12-14,19H,1-3,5,8-11,15-16H2
• InChIKey: KZDKKVLWPKPLKA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(piperidin-1-ylmethyl)-4-[2-(pyridin-3-yl)pyrimidine-5-carbonyl]-1,4-oxazepane
• IUPAC传统名: 2-(piperidin-1-ylmethyl)-4-[2-(pyridin-3-yl)pyrimidine-5-carbonyl]-1,4-oxazepane
• 别名: 2-(1-piperidinylmethyl)-4-{[2-(3-pyridinyl)-5-pyrimidinyl]carbonyl}-1,4-oxazepane

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): -1.8430691
• LogD (pH = 7.4): -0.052527875
• Log P: 1.0504961
• 摩尔折射率: 118.6195 cm^3
• 极化性: 41.77668 Å^3
• 极化表面积: 71.45 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: 6
• 质子供体: 0
• Log P: 0.61
• LOG S: -2.5
• 极化表面积: 71.45 Å^2
• 可自由旋转的化学键: 4