[(1-cyclohexylpiperidin-3-yl)methyl][(2-methyl-1,3-thiazol-5-yl)methyl](pyridin-3-ylmethyl)amine

• ChemBase编号: 842109
• 分子式: C23H34N4S
• 平均质量: 398.60786
• 单一同位素质量: 398.25041811
• SMILES: n1c(sc(c1)CN(CC1CN(C2CCCCC2)CCC1)Cc1cnccc1)C
• Canonical SMILES: Cc1ncc(s1)CN(Cc1cccnc1)CC1CCCN(C1)C1CCCCC1
• InChI: InChI=1S/C23H34N4S/c1-19-25-14-23(28-19)18-26(15-20-7-5-11-24-13-20)16-21-8-6-12-27(17-21)22-9-3-2-4-10-22/h5,7,11,13-14,21-22H,2-4,6,8-10,12,15-18H2,1H3
• InChIKey: HAEGXCXFVVAFAT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [(1-cyclohexylpiperidin-3-yl)methyl][(2-methyl-1,3-thiazol-5-yl)methyl](pyridin-3-ylmethyl)amine
• IUPAC传统名: [(1-cyclohexylpiperidin-3-yl)methyl][(2-methyl-1,3-thiazol-5-yl)methyl](pyridin-3-ylmethyl)amine
• 别名: 1-(1-cyclohexyl-3-piperidinyl)-N-[(2-methyl-1,3-thiazol-5-yl)methyl]-N-(3-pyridinylmethyl)methanamine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.88105077
• LogD (pH = 7.4): 0.6162121
• Log P: 3.6639743
• 摩尔折射率: 117.6741 cm^3
• 极化性: 45.939026 Å^3
• 极化表面积: 32.26 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: 4
• 质子供体: 0
• Log P: 3.54
• LOG S: -3.03
• 极化表面积: 32.26 Å^2
• 可自由旋转的化学键: 7