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

• ChemBase编号: 658469
• 分子式: C16H33N3O2S
• 平均质量: 331.51712
• 单一同位素质量: 331.22934831
• SMILES: S(=O)(=O)(NCC1CN(CC2CCN(CC2)C(C)C)CCC1)C
• Canonical SMILES: CC(N1CCC(CC1)CN1CCCC(C1)CNS(=O)(=O)C)C
• InChI: InChI=1S/C16H33N3O2S/c1-14(2)19-9-6-15(7-10-19)12-18-8-4-5-16(13-18)11-17-22(3,20)21/h14-17H,4-13H2,1-3H3
• InChIKey: NNLFWNYPNLCVBZ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.330154
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -6.043585
• LogD (pH = 7.4): -3.3512256
• Log P: 0.2886141
• 摩尔折射率: 92.5704 cm^3
• 极化性: 37.103817 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: 1.62
• LOG S: -1.99
• 极化表面积: 52.65 Å^2
• 可自由旋转的化学键: 5