N-[2-methyl-2-(pyrrolidin-1-yl)propyl]-1-[4-(1,3-thiazol-4-yl)phenyl]piperidin-4-amine

• ChemBase编号: 623506
• 分子式: C22H32N4S
• 平均质量: 384.58128
• 单一同位素质量: 384.23476804
• SMILES: N1(c2ccc(c3ncsc3)cc2)CCC(NCC(N2CCCC2)(C)C)CC1
• Canonical SMILES: CC(N1CCCC1)(CNC1CCN(CC1)c1ccc(cc1)c1ncsc1)C
• InChI: InChI=1S/C22H32N4S/c1-22(2,26-11-3-4-12-26)16-23-19-9-13-25(14-10-19)20-7-5-18(6-8-20)21-15-27-17-24-21/h5-8,15,17,19,23H,3-4,9-14,16H2,1-2H3
• InChIKey: HDNKYAWSTYOPAE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-methyl-2-(pyrrolidin-1-yl)propyl]-1-[4-(1,3-thiazol-4-yl)phenyl]piperidin-4-amine
• IUPAC传统名: N-[2-methyl-2-(pyrrolidin-1-yl)propyl]-1-[4-(1,3-thiazol-4-yl)phenyl]piperidin-4-amine
• 别名: N-[2-methyl-2-(1-pyrrolidinyl)propyl]-1-[4-(1,3-thiazol-4-yl)phenyl]-4-piperidinamine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.5005176
• LogD (pH = 7.4): 0.50405264
• Log P: 3.53851
• 摩尔折射率: 115.2327 cm^3
• 极化性: 45.759438 Å^3
• 极化表面积: 31.4 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: 1
• Log P: 4.06
• LOG S: -4.46
• 极化表面积: 31.4 Å^2
• 可自由旋转的化学键: 6