4-(cyclopropylmethyl)-1-[(1,4-dimethylpiperidin-4-yl)methyl]-3-(propan-2-yl)-1,4-diazepan-5-one

• ChemBase编号: 541863
• 分子式: C20H37N3O
• 平均质量: 335.52728
• 单一同位素质量: 335.29366282
• SMILES: N1(C(=O)CCN(CC1C(C)C)CC1(CCN(CC1)C)C)CC1CC1
• Canonical SMILES: CN1CCC(CC1)(C)CN1CCC(=O)N(C(C1)C(C)C)CC1CC1
• InChI: InChI=1S/C20H37N3O/c1-16(2)18-14-22(15-20(3)8-11-21(4)12-9-20)10-7-19(24)23(18)13-17-5-6-17/h16-18H,5-15H2,1-4H3
• InChIKey: RZDPOXTVWXAFTC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(cyclopropylmethyl)-1-[(1,4-dimethylpiperidin-4-yl)methyl]-3-(propan-2-yl)-1,4-diazepan-5-one
• IUPAC传统名: 4-(cyclopropylmethyl)-1-[(1,4-dimethylpiperidin-4-yl)methyl]-3-isopropyl-1,4-diazepan-5-one
• 别名: 4-(cyclopropylmethyl)-1-[(1,4-dimethylpiperidin-4-yl)methyl]-3-isopropyl-1,4-diazepan-5-one

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -4.154291
• LogD (pH = 7.4): -1.2620203
• Log P: 2.3241053
• 摩尔折射率: 100.4423 cm^3
• 极化性: 39.648857 Å^3
• 极化表面积: 26.79 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 3.3
• LOG S: -4.46
• 极化表面积: 26.79 Å^2
• 可自由旋转的化学键: 5