1-methyl-4-{1-[(2-methyl-1-benzothiophen-3-yl)methyl]pyrrolidin-3-yl}piperazine

• ChemBase编号: 836594
• 分子式: C19H27N3S
• 平均质量: 329.50278
• 单一同位素质量: 329.19256888
• SMILES: c1(c(sc2c1cccc2)C)CN1CC(N2CCN(CC2)C)CC1
• Canonical SMILES: CN1CCN(CC1)C1CCN(C1)Cc1c(C)sc2c1cccc2
• InChI: InChI=1S/C19H27N3S/c1-15-18(17-5-3-4-6-19(17)23-15)14-21-8-7-16(13-21)22-11-9-20(2)10-12-22/h3-6,16H,7-14H2,1-2H3
• InChIKey: JGZWMTGRNTVNPN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-methyl-4-{1-[(2-methyl-1-benzothiophen-3-yl)methyl]pyrrolidin-3-yl}piperazine
• IUPAC传统名: 1-methyl-4-{1-[(2-methyl-1-benzothiophen-3-yl)methyl]pyrrolidin-3-yl}piperazine
• 别名: 1-methyl-4-{1-[(2-methyl-1-benzothien-3-yl)methyl]pyrrolidin-3-yl}piperazine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -2.3905213
• LogD (pH = 7.4): 0.32863498
• Log P: 3.2504942
• 摩尔折射率: 99.6329 cm^3
• 极化性: 39.84454 Å^3
• 极化表面积: 9.72 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: 0
• Log P: 2.99
• LOG S: -3.15
• 极化表面积: 9.72 Å^2
• 可自由旋转的化学键: 3