(3R,4R)-1-(1,4-dithiepan-6-yl)-4-{methyl[2-(pyridin-2-yl)ethyl]amino}piperidin-3-ol

• ChemBase编号: 363098
• 分子式: C18H29N3OS2
• 平均质量: 367.57236
• 单一同位素质量: 367.17520456
• SMILES: N1(C[C@H]([C@@H](CC1)N(CCc1ncccc1)C)O)C1CSCCSC1
• Canonical SMILES: CN([C@@H]1CCN(C[C@H]1O)C1CSCCSC1)CCc1ccccn1
• InChI: InChI=1S/C18H29N3OS2/c1-20(8-5-15-4-2-3-7-19-15)17-6-9-21(12-18(17)22)16-13-23-10-11-24-14-16/h2-4,7,16-18,22H,5-6,8-14H2,1H3/t17-,18-/m1/s1
• InChIKey: GFJDASSIQCNSKT-QZTJIDSGSA-N

名称和登记号

名称

• IUPAC标准名: (3R,4R)-1-(1,4-dithiepan-6-yl)-4-{methyl[2-(pyridin-2-yl)ethyl]amino}piperidin-3-ol
• IUPAC传统名: (3R,4R)-1-(1,4-dithiepan-6-yl)-4-{methyl[2-(pyridin-2-yl)ethyl]amino}piperidin-3-ol
• 别名: (3R*,4R*)-1-(1,4-dithiepan-6-yl)-4-{methyl[2-(2-pyridinyl)ethyl]amino}-3-piperidinol

理论计算性质

JChem

• Acid pKa: 14.224055
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -3.4038744
• LogD (pH = 7.4): -0.80913216
• Log P: 1.3055757
• 摩尔折射率: 105.5286 cm^3
• 极化性: 41.634773 Å^3
• 极化表面积: 39.6 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.51
• LOG S: -2.33
• 极化表面积: 39.6 Å^2
• 可自由旋转的化学键: 5