1-(oxolane-2-carbonyl)-N-(4,5,6,7-tetrahydro-1-benzothiophen-3-ylmethyl)piperidin-4-amine

• ChemBase编号: 501277
• 分子式: C19H28N2O2S
• 平均质量: 348.50282
• 单一同位素质量: 348.18714915
• SMILES: c1(c2c(sc1)CCCC2)CNC1CCN(C(=O)C2OCCC2)CC1
• Canonical SMILES: O=C(N1CCC(CC1)NCc1csc2c1CCCC2)C1CCCO1
• InChI: InChI=1S/C19H28N2O2S/c22-19(17-5-3-11-23-17)21-9-7-15(8-10-21)20-12-14-13-24-18-6-2-1-4-16(14)18/h13,15,17,20H,1-12H2
• InChIKey: HEWDQQODXSLWOK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(oxolane-2-carbonyl)-N-(4,5,6,7-tetrahydro-1-benzothiophen-3-ylmethyl)piperidin-4-amine
• IUPAC传统名: 1-(oxolane-2-carbonyl)-N-(4,5,6,7-tetrahydro-1-benzothiophen-3-ylmethyl)piperidin-4-amine
• 别名: N-(4,5,6,7-tetrahydro-1-benzothien-3-ylmethyl)-1-(tetrahydrofuran-2-ylcarbonyl)piperidin-4-amine

理论计算性质

JChem

• Acid pKa: 19.952457
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.59790915
• LogD (pH = 7.4): 0.37936828
• Log P: 2.5940628
• 摩尔折射率: 97.2941 cm^3
• 极化性: 37.681927 Å^3
• 极化表面积: 41.57 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.56
• LOG S: -3.93
• 极化表面积: 41.57 Å^2
• 可自由旋转的化学键: 4