N-{[4-(piperidin-1-ylmethyl)thiophen-2-yl]methyl}-N-(pyridin-4-ylmethyl)cyclopropanamine

• ChemBase编号: 712600
• 分子式: C20H27N3S
• 平均质量: 341.51348
• 单一同位素质量: 341.19256888
• SMILES: c1(cc(sc1)CN(C1CC1)Cc1ccncc1)CN1CCCCC1
• Canonical SMILES: C1CCN(CC1)Cc1csc(c1)CN(C1CC1)Cc1ccncc1
• InChI: InChI=1S/C20H27N3S/c1-2-10-22(11-3-1)13-18-12-20(24-16-18)15-23(19-4-5-19)14-17-6-8-21-9-7-17/h6-9,12,16,19H,1-5,10-11,13-15H2
• InChIKey: ZABAAIIPHVUXAJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[4-(piperidin-1-ylmethyl)thiophen-2-yl]methyl}-N-(pyridin-4-ylmethyl)cyclopropanamine
• IUPAC传统名: N-{[4-(piperidin-1-ylmethyl)thiophen-2-yl]methyl}-N-(pyridin-4-ylmethyl)cyclopropanamine
• 别名: N-{[4-(piperidin-1-ylmethyl)-2-thienyl]methyl}-N-(pyridin-4-ylmethyl)cyclopropanamine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -1.4697185
• LogD (pH = 7.4): 1.8701037
• Log P: 3.5916522
• 摩尔折射率: 101.8422 cm^3
• 极化性: 39.53161 Å^3
• 极化表面积: 19.37 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.94
• LOG S: -1.89
• 极化表面积: 19.37 Å^2
• 可自由旋转的化学键: 7