(3S)-N,N-dimethyl-1-{[4-(piperidin-1-ylmethyl)thiophen-2-yl]methyl}azepan-3-amine

• ChemBase编号: 476960
• 分子式: C19H33N3S
• 平均质量: 335.55042
• 单一同位素质量: 335.23951907
• SMILES: c1(cc(sc1)CN1C[C@@H](N(C)C)CCCC1)CN1CCCCC1
• Canonical SMILES: CN([C@H]1CCCCN(C1)Cc1scc(c1)CN1CCCCC1)C
• InChI: InChI=1S/C19H33N3S/c1-20(2)18-8-4-7-11-22(14-18)15-19-12-17(16-23-19)13-21-9-5-3-6-10-21/h12,16,18H,3-11,13-15H2,1-2H3/t18-/m0/s1
• InChIKey: XMDTWLSOPNLSQQ-SFHVURJKSA-N

名称和登记号

名称

• IUPAC标准名: (3S)-N,N-dimethyl-1-{[4-(piperidin-1-ylmethyl)thiophen-2-yl]methyl}azepan-3-amine
• IUPAC传统名: (3S)-N,N-dimethyl-1-{[4-(piperidin-1-ylmethyl)thiophen-2-yl]methyl}azepan-3-amine
• 别名: (3S)-N,N-dimethyl-1-{[4-(piperidin-1-ylmethyl)-2-thienyl]methyl}azepan-3-amine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -3.1469376
• LogD (pH = 7.4): -0.074700296
• Log P: 3.5480645
• 摩尔折射率: 102.0066 cm^3
• 极化性: 39.736748 Å^3
• 极化表面积: 9.72 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: 3
• 质子供体: 0
• Log P: 2.8
• LOG S: -3.03
• 极化表面积: 9.72 Å^2
• 可自由旋转的化学键: 5