2-(1-{[1-(1,4-dithiepan-6-yl)piperidin-4-yl]methyl}-1H-1,2,3-triazol-4-yl)propan-2-amine

• ChemBase编号: 588433
• 分子式: C16H29N5S2
• 平均质量: 355.56496
• 单一同位素质量: 355.18643795
• SMILES: c1(nnn(c1)CC1CCN(C2CSCCSC2)CC1)C(N)(C)C
• Canonical SMILES: CC(c1nnn(c1)CC1CCN(CC1)C1CSCCSC1)(N)C
• InChI: InChI=1S/C16H29N5S2/c1-16(2,17)15-10-21(19-18-15)9-13-3-5-20(6-4-13)14-11-22-7-8-23-12-14/h10,13-14H,3-9,11-12,17H2,1-2H3
• InChIKey: XZAHGMWGRMZJDP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(1-{[1-(1,4-dithiepan-6-yl)piperidin-4-yl]methyl}-1H-1,2,3-triazol-4-yl)propan-2-amine
• IUPAC传统名: 2-(1-{[1-(1,4-dithiepan-6-yl)piperidin-4-yl]methyl}-1,2,3-triazol-4-yl)propan-2-amine
• 别名: 2-(1-{[1-(1,4-dithiepan-6-yl)-4-piperidinyl]methyl}-1H-1,2,3-triazol-4-yl)-2-propanamine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -4.473153
• LogD (pH = 7.4): -1.573115
• Log P: 1.6700169
• 摩尔折射率: 113.1053 cm^3
• 极化性: 39.67627 Å^3
• 极化表面积: 59.97 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: 4
• 质子供体: 1
• Log P: 0.76
• LOG S: -1.43
• 极化表面积: 59.97 Å^2
• 可自由旋转的化学键: 4