1-[(4-methoxy-2,3-dimethylphenyl)methyl]-4-[2-(piperidin-1-yl)ethyl]-1,4-diazepan-5-one

• ChemBase编号: 669009
• 分子式: C22H35N3O2
• 平均质量: 373.5322
• 单一同位素质量: 373.27292738
• SMILES: N1(C(=O)CCN(Cc2c(c(c(cc2)OC)C)C)CC1)CCN1CCCCC1
• Canonical SMILES: COc1ccc(c(c1C)C)CN1CCN(C(=O)CC1)CCN1CCCCC1
• InChI: InChI=1S/C22H35N3O2/c1-18-19(2)21(27-3)8-7-20(18)17-24-12-9-22(26)25(16-14-24)15-13-23-10-5-4-6-11-23/h7-8H,4-6,9-17H2,1-3H3
• InChIKey: JOURYLYBUHRVGP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(4-methoxy-2,3-dimethylphenyl)methyl]-4-[2-(piperidin-1-yl)ethyl]-1,4-diazepan-5-one
• IUPAC传统名: 1-[(4-methoxy-2,3-dimethylphenyl)methyl]-4-[2-(piperidin-1-yl)ethyl]-1,4-diazepan-5-one
• 别名: 1-(4-methoxy-2,3-dimethylbenzyl)-4-[2-(1-piperidinyl)ethyl]-1,4-diazepan-5-one

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -1.9892485
• LogD (pH = 7.4): 1.380148
• Log P: 2.8367054
• 摩尔折射率: 111.738 cm^3
• 极化性: 43.121456 Å^3
• 极化表面积: 36.02 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 4.08
• LOG S: -0.77
• 极化表面积: 36.02 Å^2
• 可自由旋转的化学键: 5