N-methyl-1-[5-(propan-2-yl)thiophene-3-carbonyl]-N-[2-(pyridin-2-yl)ethyl]piperidin-3-amine

• ChemBase编号: 723589
• 分子式: C21H29N3OS
• 平均质量: 371.53946
• 单一同位素质量: 371.20313356
• SMILES: c1(C(=O)N2CC(N(CCc3ncccc3)C)CCC2)cc(sc1)C(C)C
• Canonical SMILES: CN(C1CCCN(C1)C(=O)c1csc(c1)C(C)C)CCc1ccccn1
• InChI: InChI=1S/C21H29N3OS/c1-16(2)20-13-17(15-26-20)21(25)24-11-6-8-19(14-24)23(3)12-9-18-7-4-5-10-22-18/h4-5,7,10,13,15-16,19H,6,8-9,11-12,14H2,1-3H3
• InChIKey: SQHIIYFFQCZAON-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-1-[5-(propan-2-yl)thiophene-3-carbonyl]-N-[2-(pyridin-2-yl)ethyl]piperidin-3-amine
• IUPAC传统名: 1-(5-isopropylthiophene-3-carbonyl)-N-methyl-N-[2-(pyridin-2-yl)ethyl]piperidin-3-amine
• 别名: 1-[(5-isopropyl-3-thienyl)carbonyl]-N-methyl-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): 0.8368518
• LogD (pH = 7.4): 2.5905104
• Log P: 3.7386231
• 摩尔折射率: 107.9507 cm^3
• 极化性: 41.41412 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: 2.69
• LOG S: -2.91
• 极化表面积: 36.44 Å^2
• 可自由旋转的化学键: 6