dimethyl[1-(1-{[4-(piperidin-1-ylmethyl)thiophen-2-yl]methyl}piperidin-4-yl)ethyl]amine

• ChemBase编号: 365309
• 分子式: C20H35N3S
• 平均质量: 349.577
• 单一同位素质量: 349.25516914
• SMILES: c1(cc(sc1)CN1CCC(C(N(C)C)C)CC1)CN1CCCCC1
• Canonical SMILES: CC(C1CCN(CC1)Cc1scc(c1)CN1CCCCC1)N(C)C
• InChI: InChI=1S/C20H35N3S/c1-17(21(2)3)19-7-11-23(12-8-19)15-20-13-18(16-24-20)14-22-9-5-4-6-10-22/h13,16-17,19H,4-12,14-15H2,1-3H3
• InChIKey: UVDHMQSCSUGYKM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -5.7431617
• LogD (pH = 7.4): -1.7432984
• Log P: 3.5232687
• 摩尔折射率: 106.8632 cm^3
• 极化性: 41.581882 Å^3
• 极化表面积: 9.72 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.92
• LOG S: -3.23
• 极化表面积: 9.72 Å^2
• 可自由旋转的化学键: 6