1-(3-{methyl[2-(pyridin-2-yl)ethyl]amino}piperidin-1-yl)-2-(thiophen-3-yl)ethan-1-one

• ChemBase编号: 350564
• 分子式: C19H25N3OS
• 平均质量: 343.4863
• 单一同位素质量: 343.17183344
• SMILES: N1(C(=O)Cc2cscc2)CC(N(CCc2ncccc2)C)CCC1
• Canonical SMILES: CN(C1CCCN(C1)C(=O)Cc1cscc1)CCc1ccccn1
• InChI: InChI=1S/C19H25N3OS/c1-21(11-7-17-5-2-3-9-20-17)18-6-4-10-22(14-18)19(23)13-16-8-12-24-15-16/h2-3,5,8-9,12,15,18H,4,6-7,10-11,13-14H2,1H3
• InChIKey: UPQVCFKBCDGWOL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(3-{methyl[2-(pyridin-2-yl)ethyl]amino}piperidin-1-yl)-2-(thiophen-3-yl)ethan-1-one
• IUPAC传统名: 1-(3-{methyl[2-(pyridin-2-yl)ethyl]amino}piperidin-1-yl)-2-(thiophen-3-yl)ethanone
• 别名: N-methyl-N-[2-(2-pyridinyl)ethyl]-1-(3-thienylacetyl)-3-piperidinamine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -0.5607961
• LogD (pH = 7.4): 1.1927786
• Log P: 2.34134
• 摩尔折射率: 97.9502 cm^3
• 极化性: 38.01435 Å^3
• 极化表面积: 36.44 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: 3
• 质子供体: 0
• Log P: 3.53
• LOG S: -2.74
• 极化表面积: 36.44 Å^2
• 可自由旋转的化学键: 6