1-[(2,2-dimethyloxan-4-yl)methyl]-4-(pyridin-3-ylmethyl)-1,4-diazepane

• ChemBase编号: 736875
• 分子式: C19H31N3O
• 平均质量: 317.46894
• 单一同位素质量: 317.24671263
• SMILES: N1(Cc2cnccc2)CCN(CC2CC(OCC2)(C)C)CCC1
• Canonical SMILES: CC1(C)OCCC(C1)CN1CCCN(CC1)Cc1cccnc1
• InChI: InChI=1S/C19H31N3O/c1-19(2)13-17(6-12-23-19)15-21-8-4-9-22(11-10-21)16-18-5-3-7-20-14-18/h3,5,7,14,17H,4,6,8-13,15-16H2,1-2H3
• InChIKey: NENGTLGFNJLDKY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(2,2-dimethyloxan-4-yl)methyl]-4-(pyridin-3-ylmethyl)-1,4-diazepane
• IUPAC传统名: 1-[(2,2-dimethyloxan-4-yl)methyl]-4-(pyridin-3-ylmethyl)-1,4-diazepane
• 别名: 1-[(2,2-dimethyltetrahydro-2H-pyran-4-yl)methyl]-4-(pyridin-3-ylmethyl)-1,4-diazepane

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -1.8478857
• LogD (pH = 7.4): -0.8810982
• Log P: 1.722988
• 摩尔折射率: 95.7098 cm^3
• 极化性: 37.510967 Å^3
• 极化表面积: 28.6 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: 0
• Log P: 1.65
• LOG S: -0.62
• 极化表面积: 28.6 Å^2
• 可自由旋转的化学键: 4