N-[(1-{[1-(propan-2-yl)piperidin-4-yl]methyl}pyrrolidin-3-yl)methyl]methanesulfonamide

• ChemBase编号: 771265
• 分子式: C15H31N3O2S
• 平均质量: 317.49054
• 单一同位素质量: 317.21369825
• SMILES: S(=O)(=O)(NCC1CN(CC2CCN(CC2)C(C)C)CC1)C
• Canonical SMILES: CC(N1CCC(CC1)CN1CCC(C1)CNS(=O)(=O)C)C
• InChI: InChI=1S/C15H31N3O2S/c1-13(2)18-8-5-14(6-9-18)11-17-7-4-15(12-17)10-16-21(3,19)20/h13-16H,4-12H2,1-3H3
• InChIKey: ZABBOCXFROXBRD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(1-{[1-(propan-2-yl)piperidin-4-yl]methyl}pyrrolidin-3-yl)methyl]methanesulfonamide
• IUPAC传统名: N-({1-[(1-isopropylpiperidin-4-yl)methyl]pyrrolidin-3-yl}methyl)methanesulfonamide
• 别名: N-({1-[(1-isopropylpiperidin-4-yl)methyl]pyrrolidin-3-yl}methyl)methanesulfonamide

理论计算性质

JChem

• Acid pKa: 11.326841
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -6.5432816
• LogD (pH = 7.4): -3.9038408
• Log P: -0.16365418
• 摩尔折射率: 87.9694 cm^3
• 极化性: 35.263805 Å^3
• 极化表面积: 52.65 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.23
• LOG S: -1.56
• 极化表面积: 52.65 Å^2
• 可自由旋转的化学键: 5