N-[1-(pyridin-2-ylmethyl)piperidin-3-yl]-1,2,3,4-tetrahydroisoquinoline-2-sulfonamide

• ChemBase编号: 556891
• 分子式: C20H26N4O2S
• 平均质量: 386.51104
• 单一同位素质量: 386.17764709
• SMILES: S(=O)(=O)(N1Cc2c(CC1)cccc2)NC1CN(Cc2ncccc2)CCC1
• Canonical SMILES: O=S(=O)(N1CCc2c(C1)cccc2)NC1CCCN(C1)Cc1ccccn1
• InChI: InChI=1S/C20H26N4O2S/c25-27(26,24-13-10-17-6-1-2-7-18(17)14-24)22-20-9-5-12-23(16-20)15-19-8-3-4-11-21-19/h1-4,6-8,11,20,22H,5,9-10,12-16H2
• InChIKey: GLURJDTXUUJBHN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[1-(pyridin-2-ylmethyl)piperidin-3-yl]-1,2,3,4-tetrahydroisoquinoline-2-sulfonamide
• IUPAC传统名: N-[1-(pyridin-2-ylmethyl)piperidin-3-yl]-3,4-dihydro-1H-isoquinoline-2-sulfonamide
• 别名: N-[1-(2-pyridinylmethyl)-3-piperidinyl]-3,4-dihydro-2(1H)-isoquinolinesulfonamide

理论计算性质

JChem

• Acid pKa: 10.623516
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.5788694
• LogD (pH = 7.4): 1.4761426
• Log P: 1.5165676
• 摩尔折射率: 106.6177 cm^3
• 极化性: 42.493797 Å^3
• 极化表面积: 65.54 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.12
• LOG S: -0.67
• 极化表面积: 65.54 Å^2
• 可自由旋转的化学键: 3