4-[(3-methoxyphenyl)methyl]-1-[1-(2-phenylethyl)piperidin-4-yl]-1,4-diazepan-5-one

• ChemBase编号: 384833
• 分子式: C26H35N3O2
• 平均质量: 421.575
• 单一同位素质量: 421.27292738
• SMILES: N1(C(=O)CCN(C2CCN(CC2)CCc2ccccc2)CC1)Cc1cc(OC)ccc1
• Canonical SMILES: COc1cccc(c1)CN1CCN(CCC1=O)C1CCN(CC1)CCc1ccccc1
• InChI: InChI=1S/C26H35N3O2/c1-31-25-9-5-8-23(20-25)21-29-19-18-28(17-13-26(29)30)24-11-15-27(16-12-24)14-10-22-6-3-2-4-7-22/h2-9,20,24H,10-19,21H2,1H3
• InChIKey: XDVDFHRKBGQFRB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(3-methoxyphenyl)methyl]-1-[1-(2-phenylethyl)piperidin-4-yl]-1,4-diazepan-5-one
• IUPAC传统名: 4-[(3-methoxyphenyl)methyl]-1-[1-(2-phenylethyl)piperidin-4-yl]-1,4-diazepan-5-one
• 别名: 4-(3-methoxybenzyl)-1-[1-(2-phenylethyl)-4-piperidinyl]-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): -1.7009679
• LogD (pH = 7.4): 0.80333346
• Log P: 2.9807923
• 摩尔折射率: 126.3132 cm^3
• 极化性: 49.125168 Å^3
• 极化表面积: 36.02 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 3.43
• LOG S: -2.04
• 极化表面积: 36.02 Å^2
• 可自由旋转的化学键: 6