N-[1-(dimethyl-1,3-thiazol-2-yl)propyl]-1-(pyridine-2-carbonyl)piperidin-4-amine

• ChemBase编号: 582965
• 分子式: C19H26N4OS
• 平均质量: 358.50094
• 单一同位素质量: 358.18273247
• SMILES: n1c(sc(c1C)C)C(NC1CCN(C(=O)c2ncccc2)CC1)CC
• Canonical SMILES: CCC(c1sc(c(n1)C)C)NC1CCN(CC1)C(=O)c1ccccn1
• InChI: InChI=1S/C19H26N4OS/c1-4-16(18-21-13(2)14(3)25-18)22-15-8-11-23(12-9-15)19(24)17-7-5-6-10-20-17/h5-7,10,15-16,22H,4,8-9,11-12H2,1-3H3
• InChIKey: RUJWWVFXLARXQN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[1-(dimethyl-1,3-thiazol-2-yl)propyl]-1-(pyridine-2-carbonyl)piperidin-4-amine
• IUPAC传统名: N-[1-(dimethyl-1,3-thiazol-2-yl)propyl]-1-(pyridine-2-carbonyl)piperidin-4-amine
• 别名: N-[1-(4,5-dimethyl-1,3-thiazol-2-yl)propyl]-1-(pyridin-2-ylcarbonyl)piperidin-4-amine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.40694734
• LogD (pH = 7.4): 1.2615508
• Log P: 2.4081242
• 摩尔折射率: 100.371 cm^3
• 极化性: 38.68982 Å^3
• 极化表面积: 58.12 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: 2.22
• LOG S: -3.71
• 极化表面积: 58.12 Å^2
• 可自由旋转的化学键: 5