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

• ChemBase编号: 744148
• 分子式: C20H29N3OS
• 平均质量: 359.52876
• 单一同位素质量: 359.20313356
• SMILES: c1(c(sc2c1cccc2)C)CN1C[C@H]([C@H](N2CCN(CC2)C)CC1)O
• Canonical SMILES: CN1CCN(CC1)[C@@H]1CCN(C[C@H]1O)Cc1c(C)sc2c1cccc2
• InChI: InChI=1S/C20H29N3OS/c1-15-17(16-5-3-4-6-20(16)25-15)13-22-8-7-18(19(24)14-22)23-11-9-21(2)10-12-23/h3-6,18-19,24H,7-14H2,1-2H3/t18-,19-/m1/s1
• InChIKey: UVUKYVIQNHGPQL-RTBURBONSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.223352
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.9776316
• LogD (pH = 7.4): 0.13148546
• Log P: 2.6201591
• 摩尔折射率: 105.5954 cm^3
• 极化性: 42.273743 Å^3
• 极化表面积: 29.95 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: 4
• 质子供体: 1
• Log P: 2.14
• LOG S: -1.14
• 极化表面积: 29.95 Å^2
• 可自由旋转的化学键: 3