N-[2-(dimethylamino)ethyl]-3-{[1-(1,4-dithiepan-6-yl)piperidin-4-yl]oxy}-N-methylbenzamide

• ChemBase编号: 515266
• 分子式: C22H35N3O2S2
• 平均质量: 437.6622
• 单一同位素质量: 437.21706938
• SMILES: C(=O)(c1cc(OC2CCN(C3CSCCSC3)CC2)ccc1)N(CCN(C)C)C
• Canonical SMILES: CN(CCN(C(=O)c1cccc(c1)OC1CCN(CC1)C1CSCCSC1)C)C
• InChI: InChI=1S/C22H35N3O2S2/c1-23(2)11-12-24(3)22(26)18-5-4-6-21(15-18)27-20-7-9-25(10-8-20)19-16-28-13-14-29-17-19/h4-6,15,19-20H,7-14,16-17H2,1-3H3
• InChIKey: JMUKSQDSUJFISL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(dimethylamino)ethyl]-3-{[1-(1,4-dithiepan-6-yl)piperidin-4-yl]oxy}-N-methylbenzamide
• IUPAC传统名: N-[2-(dimethylamino)ethyl]-3-{[1-(1,4-dithiepan-6-yl)piperidin-4-yl]oxy}-N-methylbenzamide
• 别名: N-[2-(dimethylamino)ethyl]-3-{[1-(1,4-dithiepan-6-yl)-4-piperidinyl]oxy}-N-methylbenzamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -3.826624
• LogD (pH = 7.4): -0.39446178
• Log P: 2.1126273
• 摩尔折射率: 127.2226 cm^3
• 极化性: 49.179466 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: 2.51
• LOG S: -2.8
• 极化表面积: 36.02 Å^2
• 可自由旋转的化学键: 6