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

• ChemBase编号: 828038
• 分子式: C19H33N3S
• 平均质量: 335.55042
• 单一同位素质量: 335.23951907
• SMILES: c1(cc(sc1)CN1CCC(C(N(C)C)C)CC1)CN1CCCC1
• Canonical SMILES: CC(C1CCN(CC1)Cc1scc(c1)CN1CCCC1)N(C)C
• InChI: InChI=1S/C19H33N3S/c1-16(20(2)3)18-6-10-22(11-7-18)14-19-12-17(15-23-19)13-21-8-4-5-9-21/h12,15-16,18H,4-11,13-14H2,1-3H3
• InChIKey: KAXOTIWINUVFIC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: dimethyl[1-(1-{[4-(pyrrolidin-1-ylmethyl)thiophen-2-yl]methyl}piperidin-4-yl)ethyl]amine
• IUPAC传统名: dimethyl[1-(1-{[4-(pyrrolidin-1-ylmethyl)thiophen-2-yl]methyl}piperidin-4-yl)ethyl]amine
• 别名: N,N-dimethyl-1-(1-{[4-(1-pyrrolidinylmethyl)-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): -6.3554697
• LogD (pH = 7.4): -2.3691688
• Log P: 3.0787
• 摩尔折射率: 102.2622 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: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.36
• LOG S: -2.65
• 极化表面积: 9.72 Å^2
• 可自由旋转的化学键: 6