N-{[1-(2,3-dihydro-1H-inden-2-yl)piperidin-4-yl]methyl}-N-(oxolan-2-ylmethyl)pyridine-4-carboxamide

• ChemBase编号: 864013
• 分子式: C26H33N3O2
• 平均质量: 419.55912
• 单一同位素质量: 419.25727731
• SMILES: N(C(=O)c1ccncc1)(CC1OCCC1)CC1CCN(C2Cc3c(C2)cccc3)CC1
• Canonical SMILES: O=C(c1ccncc1)N(CC1CCCO1)CC1CCN(CC1)C1Cc2c(C1)cccc2
• InChI: InChI=1S/C26H33N3O2/c30-26(21-7-11-27-12-8-21)29(19-25-6-3-15-31-25)18-20-9-13-28(14-10-20)24-16-22-4-1-2-5-23(22)17-24/h1-2,4-5,7-8,11-12,20,24-25H,3,6,9-10,13-19H2
• InChIKey: CZERPZUJOQJMIG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[1-(2,3-dihydro-1H-inden-2-yl)piperidin-4-yl]methyl}-N-(oxolan-2-ylmethyl)pyridine-4-carboxamide
• IUPAC传统名: N-{[1-(2,3-dihydro-1H-inden-2-yl)piperidin-4-yl]methyl}-N-(oxolan-2-ylmethyl)pyridine-4-carboxamide
• 别名: N-{[1-(2,3-dihydro-1H-inden-2-yl)-4-piperidinyl]methyl}-N-(tetrahydro-2-furanylmethyl)isonicotinamide

理论计算性质

JChem

• 极化表面积: 45.67 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.32166237
• LogD (pH = 7.4): 0.9472256
• Log P: 3.0723517
• 摩尔折射率: 123.6441 cm^3
• 极化性: 47.51805 Å^3

Provided by Chembridge

• 极化表面积: 45.67 Å^2
• 可自由旋转的化学键: 6
• 质子受体: 4
• 质子供体: 0
• Log P: 2.78
• LOG S: -4.08