N-[(1-cyclopentylpiperidin-4-yl)methyl]-N-(oxolan-2-ylmethyl)thian-4-amine

• ChemBase编号: 680101
• 分子式: C21H38N2OS
• 平均质量: 366.60422
• 单一同位素质量: 366.27048485
• SMILES: N1(CCC(CN(CC2OCCC2)C2CCSCC2)CC1)C1CCCC1
• Canonical SMILES: S1CCC(CC1)N(CC1CCCO1)CC1CCN(CC1)C1CCCC1
• InChI: InChI=1S/C21H38N2OS/c1-2-5-19(4-1)22-11-7-18(8-12-22)16-23(17-21-6-3-13-24-21)20-9-14-25-15-10-20/h18-21H,1-17H2
• InChIKey: TURRWMUQRFNRDC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(1-cyclopentylpiperidin-4-yl)methyl]-N-(oxolan-2-ylmethyl)thian-4-amine
• IUPAC传统名: N-[(1-cyclopentylpiperidin-4-yl)methyl]-N-(oxolan-2-ylmethyl)thian-4-amine
• 别名: N-[(1-cyclopentyl-4-piperidinyl)methyl]-N-(tetrahydro-2-furanylmethyl)tetrahydro-2H-thiopyran-4-amine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -3.6589415
• LogD (pH = 7.4): -2.3848817
• Log P: 3.3035274
• 摩尔折射率: 109.3782 cm^3
• 极化性: 43.312035 Å^3
• 极化表面积: 15.71 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: 3.53
• LOG S: -2.64
• 极化表面积: 15.71 Å^2
• 可自由旋转的化学键: 6