N-[2-(dimethylamino)ethyl]-3-[1-(1,4-dithiepan-6-yl)piperidin-4-yl]propanamide

• ChemBase编号: 829395
• 分子式: C17H33N3OS2
• 平均质量: 359.59342
• 单一同位素质量: 359.20650469
• SMILES: N1(C2CSCCSC2)CCC(CC1)CCC(=O)NCCN(C)C
• Canonical SMILES: CN(CCNC(=O)CCC1CCN(CC1)C1CSCCSC1)C
• InChI: InChI=1S/C17H33N3OS2/c1-19(2)10-7-18-17(21)4-3-15-5-8-20(9-6-15)16-13-22-11-12-23-14-16/h15-16H,3-14H2,1-2H3,(H,18,21)
• InChIKey: DCUFKTJQVDVVMM-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]propanamide
• IUPAC传统名: N-[2-(dimethylamino)ethyl]-3-[1-(1,4-dithiepan-6-yl)piperidin-4-yl]propanamide
• 别名: N-[2-(dimethylamino)ethyl]-3-[1-(1,4-dithiepan-6-yl)-4-piperidinyl]propanamide

理论计算性质

JChem

• Acid pKa: 16.106133
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -5.010099
• LogD (pH = 7.4): -2.0527947
• Log P: 1.2854378
• 摩尔折射率: 104.6435 cm^3
• 极化性: 40.969307 Å^3
• 极化表面积: 35.58 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: 3
• 质子供体: 1
• Log P: 1.73
• LOG S: -2.26
• 极化表面积: 35.58 Å^2
• 可自由旋转的化学键: 6