[(1-cyclopentylpiperidin-3-yl)methyl][(2-methyl-1,3-thiazol-5-yl)methyl][2-(piperidin-1-yl)ethyl]amine

• ChemBase编号: 538274
• 分子式: C23H40N4S
• 平均质量: 404.6555
• 单一同位素质量: 404.2973683
• SMILES: n1c(sc(c1)CN(CC1CN(C2CCCC2)CCC1)CCN1CCCCC1)C
• Canonical SMILES: Cc1ncc(s1)CN(CC1CCCN(C1)C1CCCC1)CCN1CCCCC1
• InChI: InChI=1S/C23H40N4S/c1-20-24-16-23(28-20)19-26(15-14-25-11-5-2-6-12-25)17-21-8-7-13-27(18-21)22-9-3-4-10-22/h16,21-22H,2-15,17-19H2,1H3
• InChIKey: ISMVFGRJHQUPSD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [(1-cyclopentylpiperidin-3-yl)methyl][(2-methyl-1,3-thiazol-5-yl)methyl][2-(piperidin-1-yl)ethyl]amine
• IUPAC传统名: [(1-cyclopentylpiperidin-3-yl)methyl][(2-methyl-1,3-thiazol-5-yl)methyl][2-(piperidin-1-yl)ethyl]amine
• 别名: N-[(1-cyclopentyl-3-piperidinyl)methyl]-N-[(2-methyl-1,3-thiazol-5-yl)methyl]-2-(1-piperidinyl)ethanamine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -2.9067447
• LogD (pH = 7.4): -0.557144
• Log P: 3.5816157
• 摩尔折射率: 120.7785 cm^3
• 极化性: 47.253563 Å^3
• 极化表面积: 22.61 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 4.36
• LOG S: -2.25
• 极化表面积: 22.61 Å^2
• 可自由旋转的化学键: 8