N-methyl-5-[(methylsulfanyl)methyl]-N-{[1-(propan-2-yl)piperidin-3-yl]methyl}pyridin-2-amine

• ChemBase编号: 816936
• 分子式: C17H29N3S
• 平均质量: 307.49726
• 单一同位素质量: 307.20821894
• SMILES: N1(CC(CN(c2ncc(cc2)CSC)C)CCC1)C(C)C
• Canonical SMILES: CSCc1ccc(nc1)N(CC1CCCN(C1)C(C)C)C
• InChI: InChI=1S/C17H29N3S/c1-14(2)20-9-5-6-16(12-20)11-19(3)17-8-7-15(10-18-17)13-21-4/h7-8,10,14,16H,5-6,9,11-13H2,1-4H3
• InChIKey: ATGFWNLBMWHSPQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-5-[(methylsulfanyl)methyl]-N-{[1-(propan-2-yl)piperidin-3-yl]methyl}pyridin-2-amine
• IUPAC传统名: N-[(1-isopropylpiperidin-3-yl)methyl]-N-methyl-5-[(methylsulfanyl)methyl]pyridin-2-amine
• 别名: N-[(1-isopropyl-3-piperidinyl)methyl]-N-methyl-5-[(methylthio)methyl]-2-pyridinamine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -0.2784999
• LogD (pH = 7.4): 1.5120074
• Log P: 3.6314502
• 摩尔折射率: 95.4764 cm^3
• 极化性: 36.545803 Å^3
• 极化表面积: 19.37 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 0
• Log P: 3.35
• LOG S: -3.3
• 极化表面积: 19.37 Å^2
• 可自由旋转的化学键: 6