N-cyclopropyl-2-{[1-(1,4-dithiepan-6-yl)piperidin-4-yl]oxy}-4-methoxybenzamide

• ChemBase编号: 368352
• 分子式: C21H30N2O3S2
• 平均质量: 422.6045
• 单一同位素质量: 422.16978483
• SMILES: c1(C(=O)NC2CC2)c(cc(cc1)OC)OC1CCN(C2CSCCSC2)CC1
• Canonical SMILES: COc1ccc(c(c1)OC1CCN(CC1)C1CSCCSC1)C(=O)NC1CC1
• InChI: InChI=1S/C21H30N2O3S2/c1-25-18-4-5-19(21(24)22-15-2-3-15)20(12-18)26-17-6-8-23(9-7-17)16-13-27-10-11-28-14-16/h4-5,12,15-17H,2-3,6-11,13-14H2,1H3,(H,22,24)
• InChIKey: ZCMYQVWEXVMSDU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclopropyl-2-{[1-(1,4-dithiepan-6-yl)piperidin-4-yl]oxy}-4-methoxybenzamide
• IUPAC传统名: N-cyclopropyl-2-{[1-(1,4-dithiepan-6-yl)piperidin-4-yl]oxy}-4-methoxybenzamide
• 别名: N-cyclopropyl-2-{[1-(1,4-dithiepan-6-yl)-4-piperidinyl]oxy}-4-methoxybenzamide

理论计算性质

JChem

• Acid pKa: 14.3357725
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.86932456
• LogD (pH = 7.4): 0.82620066
• Log P: 2.1781998
• 摩尔折射率: 117.9812 cm^3
• 极化性: 45.764 Å^3
• 极化表面积: 50.8 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: 1
• Log P: 2.38
• LOG S: -4.93
• 极化表面积: 50.8 Å^2
• 可自由旋转的化学键: 5