1-[(4-chlorophenyl)methyl]-N-(1,4-dithiepan-6-yl)piperidin-3-amine

• ChemBase编号: 747740
• 分子式: C17H25ClN2S2
• 平均质量: 356.9768
• 单一同位素质量: 356.11476849
• SMILES: N1(CC(NC2CSCCSC2)CCC1)Cc1ccc(Cl)cc1
• Canonical SMILES: Clc1ccc(cc1)CN1CCCC(C1)NC1CSCCSC1
• InChI: InChI=1S/C17H25ClN2S2/c18-15-5-3-14(4-6-15)10-20-7-1-2-16(11-20)19-17-12-21-8-9-22-13-17/h3-6,16-17,19H,1-2,7-13H2
• InChIKey: GOTKVEIMGPQGPX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(4-chlorophenyl)methyl]-N-(1,4-dithiepan-6-yl)piperidin-3-amine
• IUPAC传统名: 1-[(4-chlorophenyl)methyl]-N-(1,4-dithiepan-6-yl)piperidin-3-amine
• 别名: 1-(4-chlorobenzyl)-N-1,4-dithiepan-6-yl-3-piperidinamine

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 0.24946918
• LogD (pH = 7.4): 1.4231615
• Log P: 3.573458
• 摩尔折射率: 101.7005 cm^3
• 极化性: 40.16706 Å^3
• 极化表面积: 15.27 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 4.59
• LOG S: -3.4
• 极化表面积: 15.27 Å^2
• 可自由旋转的化学键: 4