2-methyl-N-[1-(thiophen-2-ylmethyl)piperidin-4-yl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide

• ChemBase编号: 402104
• 分子式: C21H27N3OS
• 平均质量: 369.52358
• 单一同位素质量: 369.1874835
• SMILES: N1(C(C(=O)NC2CCN(Cc3sccc3)CC2)Cc2c(C1)cccc2)C
• Canonical SMILES: O=C(C1Cc2ccccc2CN1C)NC1CCN(CC1)Cc1cccs1
• InChI: InChI=1S/C21H27N3OS/c1-23-14-17-6-3-2-5-16(17)13-20(23)21(25)22-18-8-10-24(11-9-18)15-19-7-4-12-26-19/h2-7,12,18,20H,8-11,13-15H2,1H3,(H,22,25)
• InChIKey: FSOPISBXSCQCJR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methyl-N-[1-(thiophen-2-ylmethyl)piperidin-4-yl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide
• IUPAC传统名: 2-methyl-N-[1-(thiophen-2-ylmethyl)piperidin-4-yl]-3,4-dihydro-1H-isoquinoline-3-carboxamide
• 别名: 2-methyl-N-[1-(2-thienylmethyl)piperidin-4-yl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide

理论计算性质

JChem

• Acid pKa: 15.420885
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -1.6617492
• LogD (pH = 7.4): 1.4521672
• Log P: 2.7253647
• 摩尔折射率: 107.4127 cm^3
• 极化性: 41.629345 Å^3
• 极化表面积: 35.58 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: 2.32
• LOG S: -3.88
• 极化表面积: 35.58 Å^2
• 可自由旋转的化学键: 4