(3R,4R)-4-(azepan-1-yl)-1-[(2-methyl-1-benzothiophen-3-yl)methyl]piperidin-3-ol

• ChemBase编号: 747666
• 分子式: C21H30N2OS
• 平均质量: 358.5407
• 单一同位素质量: 358.20788459
• SMILES: c1(c(sc2c1cccc2)C)CN1C[C@H]([C@H](N2CCCCCC2)CC1)O
• Canonical SMILES: O[C@@H]1CN(CC[C@H]1N1CCCCCC1)Cc1c(C)sc2c1cccc2
• InChI: InChI=1S/C21H30N2OS/c1-16-18(17-8-4-5-9-21(17)25-16)14-22-13-10-19(20(24)15-22)23-11-6-2-3-7-12-23/h4-5,8-9,19-20,24H,2-3,6-7,10-15H2,1H3/t19-,20-/m1/s1
• InChIKey: LZKMQDJSMQRNSQ-WOJBJXKFSA-N

名称和登记号

名称

• IUPAC标准名: (3R,4R)-4-(azepan-1-yl)-1-[(2-methyl-1-benzothiophen-3-yl)methyl]piperidin-3-ol
• IUPAC传统名: (3R,4R)-4-(azepan-1-yl)-1-[(2-methyl-1-benzothiophen-3-yl)methyl]piperidin-3-ol
• 别名: (3R*,4R*)-4-(1-azepanyl)-1-[(2-methyl-1-benzothien-3-yl)methyl]-3-piperidinol

理论计算性质

JChem

• Acid pKa: 14.224471
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -1.2246184
• LogD (pH = 7.4): 0.98170877
• Log P: 4.0679746
• 摩尔折射率: 106.2883 cm^3
• 极化性: 42.59739 Å^3
• 极化表面积: 26.71 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 4.8
• LOG S: -3.03
• 极化表面积: 26.71 Å^2
• 可自由旋转的化学键: 3