N-methyl-1-{[4-(methylsulfanyl)phenyl]methyl}-N-[2-(pyridin-2-yl)ethyl]piperidin-3-amine

• ChemBase编号: 464742
• 分子式: C21H29N3S
• 平均质量: 355.54006
• 单一同位素质量: 355.20821894
• SMILES: N1(CC(N(CCc2ncccc2)C)CCC1)Cc1ccc(SC)cc1
• Canonical SMILES: CSc1ccc(cc1)CN1CCCC(C1)N(CCc1ccccn1)C
• InChI: InChI=1S/C21H29N3S/c1-23(15-12-19-6-3-4-13-22-19)20-7-5-14-24(17-20)16-18-8-10-21(25-2)11-9-18/h3-4,6,8-11,13,20H,5,7,12,14-17H2,1-2H3
• InChIKey: UPAWJZDATFOQRW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-1-{[4-(methylsulfanyl)phenyl]methyl}-N-[2-(pyridin-2-yl)ethyl]piperidin-3-amine
• IUPAC传统名: N-methyl-1-{[4-(methylsulfanyl)phenyl]methyl}-N-[2-(pyridin-2-yl)ethyl]piperidin-3-amine
• 别名: N-methyl-1-[4-(methylthio)benzyl]-N-[2-(2-pyridinyl)ethyl]-3-piperidinamine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.36952543
• LogD (pH = 7.4): 1.9755713
• Log P: 3.852354
• 摩尔折射率: 109.2228 cm^3
• 极化性: 42.783405 Å^3
• 极化表面积: 19.37 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 4.02
• LOG S: -2.88
• 极化表面积: 19.37 Å^2
• 可自由旋转的化学键: 6